3-Acetyl-4-methoxy-2(1H)-quinolinone , CAS No.400079-79-0

CAS: 400079-79-0 Cat. No.: A947041 Molecular Weight: 217.22 PubChem CID: 1471552

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(C2=CC=CC=C2NC1=O)OC
• IUPAC Name: 3-acetyl-4-methoxy-1H-quinolin-2-one
• InChIKey: QGMICPWQCVLUIG-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3/c1-7(14)10-11(16-2)8-5-3-4-6-9(8)13-12(10)15/h3-6H,1-2H3,(H,13,15)
• Isomeric SMILES: CC(=O)C1=C(C2=CC=CC=C2NC1=O)OC
• PubChem CID: 1471552
• Molecular Weight: 217.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Aryl alkyl ketones Pyridinones Alkyl aryl ethers Benzenoids Vinylogous esters Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous ester - Vinylogous amide - Ketone - Lactam - Ether - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 217.220 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 217.074 Da
• Monoisotopic Mass: 217.074 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 359.000
• 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