N-(4-acetylphenyl)-2-methyl-3-nitrobenzamide , CAS No.328556-60-1

CAS: 328556-60-1 Cat. No.: N937866 Peso molecular: 298.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)C(=O)C
• IUPAC Name: N-(4-acetylphenyl)-2-methyl-3-nitrobenzamide
• InChIKey: CILHGCKMLIYRIB-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O4/c1-10-14(4-3-5-15(10)18(21)22)16(20)17-13-8-6-12(7-9-13)11(2)19/h3-9H,1-2H3,(H,17,20)
• Peso molecular: 298.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Alkyl-phenylketones o-Toluamides Acetophenones Benzamides Nitrobenzenes Nitrotoluenes Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic zwitterions Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Alkyl-phenylketone - Acetophenone - Benzamide - Benzoic acid or derivatives - Phenylketone - O-toluamide - Toluamide - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Aryl ketone - Toluene - Carboxamide group - Ketone - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 298.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 298.095 Da
• Monoisotopic Mass: 298.095 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 438.000
• 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