Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:41:14 UTC |
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Updated at | 2021-08-12 19:52:14 UTC |
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NP-MRD ID | NP0002819 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-Pyridinecarbonitrile |
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Provided By | BMRB |
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Description | 3-Pyridinecarbonitrile is also known as 3-azabenzonitrile or 3-cyanopyridine. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on 3-pyridinecarbonitrile (PMID: 25679457) (PMID: 33527006) (PMID: 31759207) (PMID: 31236864). |
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Structure | InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H |
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Synonyms | Value | Source |
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3-Azabenzonitrile | ChEBI | 3-Cyanopyridine | ChEBI | Nicotinonitrile | ChEBI | Nicotinic acid nitrile | MeSH |
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Chemical Formula | C6H4N2 |
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Average Mass | 104.1094 Da |
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Monoisotopic Mass | 104.03745 Da |
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IUPAC Name | pyridine-3-carbonitrile |
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Traditional Name | 3-cyanopyridine |
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CAS Registry Number | Not Available |
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SMILES | N#CC1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H |
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InChI Key | GZPHSAQLYPIAIN-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | 3-pyridinecarbonitriles |
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Direct Parent | 3-pyridinecarbonitriles |
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Alternative Parents | |
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Substituents | - 3-pyridinecarbonitrile
- Heteroaromatic compound
- Azacycle
- Nitrile
- Carbonitrile
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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External Links |
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HMDB ID | HMDB0062027 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 78 |
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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 | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 86556 |
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Good Scents ID | Not Available |
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References |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Mohan DC, Ravi C, Rao SN, Adimurthy S: Copper-mediated synthesis of pyrazolo[1,5-a]pyridines through oxidative linkage of C-C/N-N bonds. Org Biomol Chem. 2015 Mar 28;13(12):3556-60. doi: 10.1039/c5ob00018a. [PubMed:25679457 ]
- Shen L, Xiao Y, Xie H, Zhao H, Luo T, Liu L, Pan X: A naturally derived small molecule NDSM253 inhibits IKK1 to suppress inflammation response and promote bone healing after fracture. Am J Transl Res. 2021 Jan 15;13(1):24-37. eCollection 2021. [PubMed:33527006 ]
- Tu X, Meng X, Pan Y, Crittenden JC, Wang Y: Degradation kinetics of target compounds and correlations with spectral indices during UV/H2O2 post-treatment of biologically treated acrylonitrile wastewater. Chemosphere. 2020 Mar;243:125384. doi: 10.1016/j.chemosphere.2019.125384. Epub 2019 Nov 15. [PubMed:31759207 ]
- Tu X, Pan Y, Gao H, Li B, Song Y: Post-treatment of bio-treated acrylonitrile wastewater using UV/Fenton process: degradation kinetics of target compounds. Environ Sci Pollut Res Int. 2019 Aug;26(24):24570-24580. doi: 10.1007/s11356-019-05663-4. Epub 2019 Jun 24. [PubMed:31236864 ]
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