N-(6-bromo-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetamide , CAS No.332178-00-4

CAS: 332178-00-4 Cat. No.: N977420 Molecular Weight: 357.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C2=C(C=CC(=C2)Br)NC1=O)C3=CC=CC=C3
• IUPAC Name: N-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)acetamide
• InChIKey: SKDKZRAETFXDIK-UHFFFAOYSA-N
• INCHI: 1S/C17H13BrN2O2/c1-10(21)19-16-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)20-17(16)22/h2-9H,1H3,(H,19,21)(H,20,22)
• Molecular Weight: 357.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Hydroquinolones Haloquinolines Hydroquinolines N-acetylarylamines Pyridinones Aryl bromides Benzene and substituted derivatives Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Dihydroquinolone - Haloquinoline - Dihydroquinoline - N-acetylarylamine - N-arylamide - Pyridinone - Aryl bromide - Aryl halide - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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: 357.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 356.016 Da
• Monoisotopic Mass: 356.016 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 497.000
• 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