N-[4-bromo-2-(3-hydroxyquinoxalin-2-yl)phenyl]acetamide , CAS No.93065-52-2

CAS: 93065-52-2 Cat. No.: N969403 Molecular Weight: 358.190

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C=C1)Br)C2=NC3=CC=CC=C3NC2=O
• IUPAC Name: N-[4-bromo-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]acetamide
• InChIKey: NXDPCEXUQCPIGD-UHFFFAOYSA-N
• INCHI: 1S/C16H12BrN3O2/c1-9(21)18-12-7-6-10(17)8-11(12)15-16(22)20-14-5-3-2-4-13(14)19-15/h2-8H,1H3,(H,18,21)(H,20,22)
• Molecular Weight: 358.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 P-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: P-haloacetanilides
• Alternative Parents: Quinoxalines N-acetylarylamines Bromobenzenes Pyrazines Aryl bromides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-haloacetanilide - Diazanaphthalene - Quinoxaline - N-acetylarylamine - N-arylamide - Bromobenzene - Halobenzene - Aryl halide - Pyrazine - Aryl bromide - Heteroaromatic compound - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organopnictogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as p-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn para-substituted with a halogen atom.
• 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: 358.190 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 357.011 Da
• Monoisotopic Mass: 357.011 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 494.000
• 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