Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:37:12 UTC |
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Update Date | 2022-03-07 02:56:50 UTC |
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HMDB ID | HMDB0040988 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Falimint |
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Description | Falimint 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. Based on a literature review very few articles have been published on Falimint. |
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Structure | CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O InChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14) |
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Synonyms | Value | Source |
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5'-Nitro-2'-propoxyacetanilid | Kegg | 1-Propoxy-2-acetamino-2-nitrobenzol | HMDB | 1-Propoxy-2-acetamino-4-nitrobenzene | HMDB | 5'-nitro-2'-Propoxyacetanilide | HMDB | 5'-nitro-2'-Propoxyacetanilide, 8ci | HMDB | Acetamide, N-(3-nitro-6-propoxyphenyl) | HMDB | Acetylaminonitropropoxybenzene | HMDB | N-(5-nitro-2-Propoxyphenyl)-acetamide | HMDB | N-(5-nitro-2-Propoxyphenyl)acetamide, 9ci | HMDB | Falimint | KEGG |
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Chemical Formula | C11H14N2O4 |
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Average Molecular Weight | 238.2399 |
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Monoisotopic Molecular Weight | 238.095356946 |
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IUPAC Name | N-(5-nitro-2-propoxyphenyl)acetamide |
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Traditional Name | N-(5-nitro-2-propoxyphenyl)acetamide |
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CAS Registry Number | 553-20-8 |
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SMILES | CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O |
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InChI Identifier | InChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14) |
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InChI Key | OPTZOXDYEFIPJZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Nitrobenzenes |
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Direct Parent | Nitrophenyl ethers |
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Alternative Parents | |
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Substituents | - Nitrophenyl ether
- Acetanilide
- N-acetylarylamine
- Anilide
- Phenoxy compound
- Nitroaromatic compound
- Phenol ether
- N-arylamide
- Alkyl aryl ether
- Acetamide
- Carboxamide group
- C-nitro compound
- Organic nitro compound
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Ether
- Organic oxoazanium
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organopnictogen compound
- Organic zwitterion
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Falimint GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udm-3910000000-b63045b22140b8a696a4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Falimint GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Falimint GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 10V, Positive-QTOF | splash10-000i-2490000000-c4ef5d647180695cb244 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 20V, Positive-QTOF | splash10-0006-6950000000-fc7987587da0f8712e59 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 40V, Positive-QTOF | splash10-0006-9200000000-99ec35572431b690bc5f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 10V, Negative-QTOF | splash10-00ks-0590000000-03159303c97ebbd040e4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 20V, Negative-QTOF | splash10-0002-1930000000-5a33578d96da249549fe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 40V, Negative-QTOF | splash10-0ufu-3900000000-17591a4de243e0f83416 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 10V, Negative-QTOF | splash10-000i-0090000000-22d463a9366716cc5261 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 20V, Negative-QTOF | splash10-000b-0930000000-39c3a7bbb2187268c6f9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 40V, Negative-QTOF | splash10-0002-9400000000-0bf636b4a7b7fe736fce | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 10V, Positive-QTOF | splash10-000i-0090000000-da4ac29e1b2c664f9251 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 20V, Positive-QTOF | splash10-0k92-0910000000-69ab3e6003c5066ccd0f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Falimint 40V, Positive-QTOF | splash10-0zfr-1900000000-2b6b9e9e53c19082ce32 | 2021-09-24 | Wishart Lab | View Spectrum |
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