3-acetyl-1-cyclohexyl-4-hydroxy-2(1H)-quinolinone , CAS No.860649-19-0

CAS: 860649-19-0 Cat. No.: A1000220 Peso molecular: 285.34 PubChem CID: 54679413

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C3CCCCC3)O
• IUPAC Name: 3-acetyl-1-cyclohexyl-4-hydroxyquinolin-2-one
• InChIKey: UMYZCNLGEJKPSU-UHFFFAOYSA-N
• INCHI: 1S/C17H19NO3/c1-11(19)15-16(20)13-9-5-6-10-14(13)18(17(15)21)12-7-3-2-4-8-12/h5-6,9-10,12,20H,2-4,7-8H2,1H3
• Isómeros SMILES: CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C3CCCCC3)O
• PubChem CID: 54679413
• Peso molecular: 285.34

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: Hydroxyquinolones
• Alternative Parents: Hydroxyquinolines Hydroquinolones Hydroquinolines Aryl alkyl ketones Pyridinones Hydroxypyridines Benzenoids Vinylogous amides Vinylogous acids Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyquinolone - Dihydroquinolone - Hydroxyquinoline - Dihydroquinoline - Aryl alkyl ketone - Aryl ketone - Hydroxypyridine - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Ketone - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxyquinolones. These are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
• 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: 285.340 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 285.136 Da
• Monoisotopic Mass: 285.136 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 476.000
• 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