Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:50:41 UTC |
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Update Date | 2023-02-21 17:22:26 UTC |
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HMDB ID | HMDB0032595 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(4-Methoxyphenyl)-2-nitroethylene |
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Description | 1-(4-Methoxyphenyl)-2-nitroethylene, also known as -(2-nitrovinyl)anisole or -methoxy-b-nitrostyrene, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-2-nitroethylene. |
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Structure | COC1=CC=C(\C=C\N(=O)=O)C=C1 InChI=1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3/b7-6+ |
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Synonyms | Value | Source |
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-(2-Nitrovinyl)anisole | HMDB | -(4-Methoxyphenyl)-2-nitroethene | HMDB | -Methoxy-4-(2-nitrovinyl)benzene | HMDB | -Methoxy-b-nitrostyrene | HMDB | -Methoxy-W-nitrostyrene | HMDB | 1-(4-Methoxyphenyl)-2-nitroethene | HMDB | 1-Methoxy-4-(2-nitroethenyl)-benzene | HMDB | 1-Methoxy-4-(2-nitrovinyl)benzene | HMDB | 1-Methoxy-4-[(e)-2-nitroethenyl]benzene | HMDB | 2'-Nitro vinyl anisole | HMDB | 4-(2-Nitrovinyl)anisole | HMDB | 4-Methoxy-b-nitrostyrene | HMDB | 4-Methoxy-laquo omegaraquo -nitrostyrene | HMDB | 4-Methoxy-W-nitrostyrene | HMDB | Anisylidenenitromethane | HMDB | Ethene,-1-(4-methoxyphenyl)-2-nitro | HMDB | p-(2-Nitrovinyl)-anisole | HMDB | p-(2-Nitrovinyl)-nisole | HMDB | p-(2-Nitrovinyl)anisole | HMDB | p-Methoxy-b-nitrostyrene | HMDB | trans-4-Methoxy-beta-nitrostyrene | HMDB | trans-4-Methyl-beta-nitrostyrene | HMDB | 4-Methoxy-beta-nitrostyrene | HMDB | T4MeN compound | HMDB | 4-Methyl-beta-nitrostyrene | HMDB | T4MN Compound | HMDB |
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Chemical Formula | C9H9NO3 |
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Average Molecular Weight | 179.1727 |
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Monoisotopic Molecular Weight | 179.058243159 |
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IUPAC Name | 1-methoxy-4-[(E)-2-nitroethenyl]benzene |
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Traditional Name | 4-methoxy-B-nitrostyrene |
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CAS Registry Number | 3179-10-0 |
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SMILES | COC1=CC=C(\C=C\N(=O)=O)C=C1 |
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InChI Identifier | InChI=1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3/b7-6+ |
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InChI Key | JKQUXSHVQGBODD-VOTSOKGWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Anisole
- Styrene
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- C-nitro compound
- Organic nitro compound
- Ether
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organonitrogen compound
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- 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 | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 88 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 2.20 | Not Available |
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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 IndicesUnderivatized |
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Spectra |
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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 - 1-(4-Methoxyphenyl)-2-nitroethylene GC-MS (Non-derivatized) - 70eV, Positive | splash10-01si-0900000000-d21811240dc912b7ebe1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 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 - 1-(4-Methoxyphenyl)-2-nitroethylene 10V, Positive-QTOF | splash10-001i-0900000000-d2c1915d3835578dbb04 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 20V, Positive-QTOF | splash10-0fk9-0900000000-944c4381e6a9ce4966b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 40V, Positive-QTOF | splash10-0kou-0900000000-e06d90c4cb831e63b790 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 10V, Negative-QTOF | splash10-004i-0900000000-298190dadaca02d166f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 20V, Negative-QTOF | splash10-004i-1900000000-db09a2d9d0264608088b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 40V, Negative-QTOF | splash10-00fr-4900000000-97d50821ca71402cbf63 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 10V, Negative-QTOF | splash10-004i-0900000000-f7139a1e768d1e55c0da | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 20V, Negative-QTOF | splash10-002b-7900000000-12a183129706ea042ab2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 40V, Negative-QTOF | splash10-0002-9100000000-4dfba43304ac4a0efb25 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 10V, Positive-QTOF | splash10-001i-0900000000-904131a9fd847f721e45 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 20V, Positive-QTOF | splash10-001i-0900000000-ba59201c8598c8309340 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-2-nitroethylene 40V, Positive-QTOF | splash10-004i-9300000000-4ac6915ab5c33c3c1123 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB010532 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 608130 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 697963 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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