3-Pyridinecarbonitrile, 1,2-dihydro-4-(dimethylamino)-6-methyl-2-oxo- , CAS No.98694-78-1

CAS: 98694-78-1 Cat. No.: P977141 Molecular Weight: 177.200 EC Number: 143-875-5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=O)N1)C#N)N(C)C
• IUPAC Name: 4-(dimethylamino)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• InChIKey: BMQKSNHUDFPJNN-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3O/c1-6-4-8(12(2)3)7(5-10)9(13)11-6/h4H,1-3H3,(H,11,13)
• Molecular Weight: 177.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Dialkylarylamines Pyridinones Methylpyridines Dihydropyridines Aminopyridines and derivatives Vinylogous amides Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tertiary aliphatic/aromatic amine - 3-pyridinecarbonitrile - Dialkylarylamine - Aminopyridine - Dihydropyridine - Methylpyridine - Pyridinone - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Tertiary amine - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 177.200 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 177.09 Da
• Monoisotopic Mass: 177.09 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 354.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1