4-Methyl-2-oxo-1，2-dihydroquinoline-3-carbonitrile , CAS No.28448-12-6

CAS: 28448-12-6 Cat. No.: M698381 Número EC: 866-261-5 PubChem CID: 603563

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=O)NC2=CC=CC=C12)C#N
• IUPAC Name: 4-methyl-2-oxo-1H-quinoline-3-carbonitrile
• InChIKey: XNWOEPJJGKULBS-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O/c1-7-8-4-2-3-5-10(8)13-11(14)9(7)6-12/h2-5H,1H3,(H,13,14)
• Isómeros SMILES: CC1=C(C(=O)NC2=CC=CC=C12)C#N
• CAS alternativo: 28448-12-6
• PubChem CID: 603563

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Pyridinones Methylpyridines Benzenoids Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Methylpyridine - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Carbonitrile - Nitrile - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone 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

Propiedades químicas y físicas

• Peso molecular: 184.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 184.064 Da
• Monoisotopic Mass: 184.064 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 348.000
• 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