1-(2-methylquinolin-3-yl)ethan-1-one , CAS No.14208-35-6

CAS: 14208-35-6 Cat. No.: M669661 Molecular Weight: 185.22 PubChem CID: 4729271

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: CC(=O)C1C(C)=NC2=C(C=CC=C2)C=1
• IUPAC Name: 1-(2-methylquinolin-3-yl)ethanone
• InChIKey: OKDWGFQXJYJNIJ-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO/c1-8-11(9(2)14)7-10-5-3-4-6-12(10)13-8/h3-7H,1-2H3
• Isomeric SMILES: CC1=NC2=CC=CC=C2C=C1C(=O)C
• PubChem CID: 4729271
• Molecular Weight: 185.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Aryl alkyl ketones Methylpyridines Benzenoids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Aryl ketone - Aryl alkyl ketone - Methylpyridine - Benzenoid - Pyridine - Heteroaromatic compound - Ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 185.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 185.084 Da
• Monoisotopic Mass: 185.084 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 226.000
• 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