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Showing metabocard for 5-Nitro-2-propoxyaniline (HMDB0037688)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:57:00 UTC
Update Date2023-02-21 17:25:56 UTC
HMDB IDHMDB0037688
Secondary Accession Numbers
  • HMDB37688
Metabolite Identification
Common Name5-Nitro-2-propoxyaniline
DescriptionOnce proposed for use as an artificial sweetener but now prohibited from use in food 5-Nitro-2-propoxyaniline, also known as P-4000 and Ultrasuss, is one of the strongest sweet-tasting substances known, about 4,000 times the intensity of sucrose. It is an orange solid that is only slightly soluble in water. It is stable in boiling water and dilute acids. Because of its possible toxicity, it is banned in the United States, although it is used in some European countries as an artificial sweetener.
Structure
Data?1677000356
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037688 (5-Nitro-2-propoxyaniline)


  Mrv0541 05061309572D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037688 (5-Nitro-2-propoxyaniline)

HMDB0037688
     RDKit          3D
5-Nitro-2-propoxyaniline
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.0687   -0.0669    2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.8725    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    1.1924    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.0411    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    0.0635   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    1.2702   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.3583   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    0.2260   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.2794   -1.8107 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7584   -0.7469   -2.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    1.4966   -1.9147 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.1507   -0.9836   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -1.0727   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.3460   -0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945    0.4116    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.3965    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.9385    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    0.2944    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.7508    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.8685   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.6532    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    2.2146   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    2.2962   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -1.8837   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -2.8320    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -2.8129   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
 12 24  1  0
 14 25  1  0
 14 26  1  0
M  CHG  2   9   1  11  -1
M  END
Download

3D SDF for HMDB0037688 (5-Nitro-2-propoxyaniline)


  Mrv0541 05061309572D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037688

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC1=C(N)C=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3

> <INCHI_KEY>
RXQCEGOUSFBKPI-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O3

> <MOLECULAR_WEIGHT>
196.2032

> <EXACT_MASS>
196.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.74657209977547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nitro-2-propoxyaniline

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.8059631353333332

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.680746940162518

> <JCHEM_PKA_STRONGEST_BASIC>
2.2394434035802933

> <JCHEM_POLAR_SURFACE_AREA>
81.07000000000001

> <JCHEM_REFRACTIVITY>
53.818900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nitro-2-propoxyaniline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037688 (5-Nitro-2-propoxyaniline)

HMDB0037688
     RDKit          3D
5-Nitro-2-propoxyaniline
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.0687   -0.0669    2.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.8725    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    1.1924    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.0411    0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    0.0635   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    1.2702   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.3583   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    0.2260   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.2794   -1.8107 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.7584   -0.7469   -2.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    1.4966   -1.9147 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.1507   -0.9836   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -1.0727   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.3460   -0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945    0.4116    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -0.3965    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.9385    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    0.2944    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.7508    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.8685   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.6532    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    2.2146   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    2.2962   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -1.8837   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -2.8320    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -2.8129   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
 12 24  1  0
 14 25  1  0
 14 26  1  0
M  CHG  2   9   1  11  -1
M  END
Download

PDB for HMDB0037688 (5-Nitro-2-propoxyaniline)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    2   14                                                       
CONECT    6    7    8                                                       
CONECT    7    3    6   11                                                  
CONECT    8    6    9   10                                                  
CONECT    9    4    8   14                                                  
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0037688 (5-Nitro-2-propoxyaniline)

COMPND    HMDB0037688
HETATM    1  C1  UNL     1      -3.069  -0.067   2.318  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.147   0.873   1.113  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.770   1.192   0.610  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.095   0.041   0.217  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.198   0.063  -0.286  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.853   1.270  -0.407  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.147   1.358  -0.904  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.829   0.226  -1.298  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.155   0.279  -1.811  1.00  0.00           N1+
HETATM   10  O2  UNL     1       4.758  -0.747  -2.162  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.770   1.497  -1.915  1.00  0.00           O1-
HETATM   12  C8  UNL     1       2.151  -0.984  -1.168  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.866  -1.073  -0.676  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.226  -2.346  -0.568  1.00  0.00           N  
HETATM   15  H1  UNL     1      -2.494   0.412   3.152  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.061  -0.396   2.625  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.448  -0.939   2.001  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.726   0.294   0.339  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.749   1.751   1.348  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.875   1.869  -0.258  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.207   1.653   1.449  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.375   2.215  -0.114  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.675   2.296  -1.005  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.669  -1.884  -1.472  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.048  -2.832   0.322  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.080  -2.813  -1.450  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5
CONECT    5    6    6   13
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   12   13   13   24
CONECT   13   14
CONECT   14   25   26
END
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SMILES for HMDB0037688 (5-Nitro-2-propoxyaniline)

CCCOC1=C(N)C=C(C=C1)N(=O)=O
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INCHI for HMDB0037688 (5-Nitro-2-propoxyaniline)

InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-N-Propoxy-2-amino-4-nitrobenzeneHMDB
1-Propoxy-2-amino-4-nitrobenzeneHMDB
2-amino-4-nitro-1-N-PropoxybenzeneHMDB
5-nitro-2-N-PropoxyanilineHMDB
5-nitro-2-Propoxy-anilineHMDB
5-nitro-2-Propoxy-benzenamineHMDB
5-nitro-2-PropoxybenzenamineHMDB
Aros XHMDB
Aros-XHMDB
Benzenamine, 5-nitro-2-propoxy- (9ci)HMDB
P 4000HMDB
P 4000 (Sweetener)HMDB
Sweetening agent P 4000HMDB
Sweetening agent P-4000HMDB
UltrasuessHMDB
UltrasussHMDB
UltrasweetHMDB
1-N-Propoxy-2-amino-4- nitrobenzeneMeSH
Chemical FormulaC9H12N2O3
Average Molecular Weight196.2032
Monoisotopic Molecular Weight196.08479226
IUPAC Name5-nitro-2-propoxyaniline
Traditional Name5-nitro-2-propoxyaniline
CAS Registry Number553-79-7
SMILES
CCCOC1=C(N)C=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
InChI KeyRXQCEGOUSFBKPI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrophenyl ethers
Alternative Parents
Substituents
  • Nitrophenyl ether
  • Aminophenyl ether
  • Phenoxy compound
  • Nitroaromatic compound
  • Phenol ether
  • Aniline or substituted anilines
  • Alkyl aryl ether
  • C-nitro compound
  • Organic nitro compound
  • Ether
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic zwitterion
  • Primary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point49 °CNot Available
Boiling Point367.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.14 mg/mL at 20 °CNot Available
LogP2.729 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP2.45ALOGPS
logP1.81ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)19.68ChemAxon
pKa (Strongest Basic)2.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.82 m³·mol⁻¹ChemAxon
Polarizability19.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.55431661259
DarkChem[M-H]-142.32231661259
DeepCCS[M+H]+146.58430932474
DeepCCS[M-H]-142.75730932474
DeepCCS[M-2H]-179.81630932474
DeepCCS[M+Na]+155.49830932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Nitro-2-propoxyanilineCCCOC1=C(N)C=C(C=C1)N(=O)=O2866.2Standard polar33892256
5-Nitro-2-propoxyanilineCCCOC1=C(N)C=C(C=C1)N(=O)=O1858.9Standard non polar33892256
5-Nitro-2-propoxyanilineCCCOC1=C(N)C=C(C=C1)N(=O)=O1901.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Nitro-2-propoxyaniline,1TMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C1997.7Semi standard non polar33892256
5-Nitro-2-propoxyaniline,1TMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C1851.2Standard non polar33892256
5-Nitro-2-propoxyaniline,2TMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C2013.6Semi standard non polar33892256
5-Nitro-2-propoxyaniline,2TMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C1959.4Standard non polar33892256
5-Nitro-2-propoxyaniline,1TBDMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C(C)(C)C2235.4Semi standard non polar33892256
5-Nitro-2-propoxyaniline,1TBDMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C(C)(C)C2060.4Standard non polar33892256
5-Nitro-2-propoxyaniline,2TBDMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2474.6Semi standard non polar33892256
5-Nitro-2-propoxyaniline,2TBDMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2374.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Nitro-2-propoxyaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfr-2900000000-77803b6b970d42a82ed02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Nitro-2-propoxyaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 10V, Positive-QTOFsplash10-0002-1900000000-21d676b003a65c8503402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 20V, Positive-QTOFsplash10-000l-3900000000-5c826869a90586c412172016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 40V, Positive-QTOFsplash10-0006-9100000000-746c0274d69f9e863dce2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 10V, Negative-QTOFsplash10-0002-0900000000-b2e942813387d1134d692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 20V, Negative-QTOFsplash10-0002-0900000000-c7aecd298da3fc3ce88b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 40V, Negative-QTOFsplash10-052f-9800000000-9c3383bb39dea197b8d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 10V, Negative-QTOFsplash10-0002-0900000000-327181cf1060a8a80b892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 20V, Negative-QTOFsplash10-0udj-0900000000-2d095c9d0dce5d99ddd12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 40V, Negative-QTOFsplash10-0002-9200000000-e5dd7504f2f161baa7af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 10V, Positive-QTOFsplash10-0002-0900000000-2937d23e096d343d73db2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 20V, Positive-QTOFsplash10-0a4i-0900000000-4c08347fb0b2907dd3d02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Nitro-2-propoxyaniline 40V, Positive-QTOFsplash10-0a4i-3900000000-7294fc05d733663c12222021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016816
KNApSAcK IDNot Available
Chemspider ID10647
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link5-Nitro-2-propoxyaniline
METLIN IDNot Available
PubChem Compound11118
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1610761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .