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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:02 UTC

Update Date

2023-02-21 17:22:53 UTC

HMDB ID

HMDB0032973

Secondary Accession Numbers

HMDB32973

Metabolite Identification

Common Name

2,5-Dimethyl-1H-pyrrole

Description

2,5-Dimethyl-1H-pyrrole belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Based on a literature review a small amount of articles have been published on 2,5-Dimethyl-1H-pyrrole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
2, 5-Dimethylpyrrole	HMDB
2,5-Dimethyl-pyrrole	HMDB
2,5-Dimethylazole	HMDB
2,5-Dimethylpyrrole	HMDB, MeSH
Pyrrole, 2,5-dimethyl- (8ci)	HMDB
Pyrrole,2,5-dimethyl	HMDB

Chemical Formula

C₆H₉N

Average Molecular Weight

95.1424

Monoisotopic Molecular Weight

95.073499293

IUPAC Name

2,5-dimethyl-1H-pyrrole

Traditional Name

2,5-dimethylpyrrole

CAS Registry Number

625-84-3

SMILES

CC1=CC=C(C)N1

InChI Identifier

InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3

InChI Key

PAPNRQCYSFBWDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Substituted pyrroles

Alternative Parents

Substituents

Substituted pyrrole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032973)
Cytoplasm (HMDB: HMDB0032973)

Source

Exogenous

Food

Food (HMDB: HMDB0032973)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032973)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	7.7 °C	Not Available
Boiling Point	168.00 to 171.00 °C. @ 740.00 mm Hg	The Good Scents Company Information System
Water Solubility	6704 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.47	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	157 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.45	ChemAxon
logS	0.22	ALOGPS
pKa (Strongest Acidic)	17.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.12 m³·mol⁻¹	ChemAxon
Polarizability	11.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	118.932	31661259
DarkChem	[M-H]-	115.159	31661259
DeepCCS	[M+H]+	124.296	30932474
DeepCCS	[M-H]-	122.117	30932474
DeepCCS	[M-2H]-	158.122	30932474
DeepCCS	[M+Na]+	132.711	30932474
AllCCS	[M+H]+	115.4	32859911
AllCCS	[M+H-H2O]+	110.3	32859911
AllCCS	[M+NH4]+	120.3	32859911
AllCCS	[M+Na]+	121.7	32859911
AllCCS	[M-H]-	117.9	32859911
AllCCS	[M+Na-2H]-	120.9	32859911
AllCCS	[M+HCOO]-	124.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethyl-1H-pyrrole	CC1=CC=C(C)N1	1566.0	Standard polar	33892256
2,5-Dimethyl-1H-pyrrole	CC1=CC=C(C)N1	878.8	Standard non polar	33892256
2,5-Dimethyl-1H-pyrrole	CC1=CC=C(C)N1	854.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,5-Dimethyl-1H-pyrrole,1TMS,isomer #1	CC1=CC=C(C)N1[Si](C)(C)C	1073.4	Semi standard non polar	33892256
2,5-Dimethyl-1H-pyrrole,1TMS,isomer #1	CC1=CC=C(C)N1[Si](C)(C)C	1082.5	Standard non polar	33892256
2,5-Dimethyl-1H-pyrrole,1TBDMS,isomer #1	CC1=CC=C(C)N1[Si](C)(C)C(C)(C)C	1320.0	Semi standard non polar	33892256
2,5-Dimethyl-1H-pyrrole,1TBDMS,isomer #1	CC1=CC=C(C)N1[Si](C)(C)C(C)(C)C	1278.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethyl-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-901fad619d3959222a3d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethyl-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Dimethyl-1H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 10V, Positive-QTOF	splash10-0002-9000000000-a220a9d93eeed3923b39	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 20V, Positive-QTOF	splash10-0002-9000000000-aa3af17b5cc695c75648	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 40V, Positive-QTOF	splash10-0ue9-9000000000-e751eaab7f079d7e4d07	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 10V, Negative-QTOF	splash10-0006-9000000000-acc801dd64308954a918	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 20V, Negative-QTOF	splash10-0006-9000000000-e1ea23a169e84a1badc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 40V, Negative-QTOF	splash10-004i-9000000000-653057749fb1cd55119b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 10V, Negative-QTOF	splash10-0006-9000000000-748a3e0a792bc9d75168	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 20V, Negative-QTOF	splash10-0006-9000000000-f278bef43d658072817b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 40V, Negative-QTOF	splash10-0006-9000000000-62fbfbfecc4c8dc1bb41	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 10V, Positive-QTOF	splash10-0002-9000000000-a8d75da721e3a3fe43b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 20V, Positive-QTOF	splash10-000t-9000000000-a80c300cade84ea34a37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Dimethyl-1H-pyrrole 40V, Positive-QTOF	splash10-0ue9-9000000000-35c3cc1809d80dc2af82	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010960

KNApSAcK ID

Not Available

Chemspider ID

11762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12265

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1043031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,5-Dimethyl-1H-pyrrole (HMDB0032973)

MOL for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

3D MOL for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

3D SDF for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

3D-SDF for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

PDB for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

3D PDB for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

SMILES for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

INCHI for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

Structure for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

3D Structure for HMDB0032973 (2,5-Dimethyl-1H-pyrrole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra