N-(2-acetyl-6-nitrophenyl)acetamide , CAS No.194784-10-6

CAS: 194784-10-6 Cat. No.: N1016214 Peso molecular: 222.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NC(=O)C
• IUPAC Name: N-(2-acetyl-6-nitrophenyl)acetamide
• InChIKey: DNSKVIATGDFXLO-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O4/c1-6(13)8-4-3-5-9(12(15)16)10(8)11-7(2)14/h3-5H,1-2H3,(H,11,14)
• Peso molecular: 222.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetanilides Acetophenones N-acetylarylamines Nitrobenzenes Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Vinylogous amides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Hydrocarbon derivatives Organic oxides Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetanilide - Acetophenone - N-acetylarylamine - Anilide - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - N-arylamide - Monocyclic benzene moiety - Benzenoid - Acetamide - Vinylogous amide - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organonitrogen compound - Organic salt - Organic oxide - Organic nitrogen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Propiedades químicas y físicas

• Peso molecular: 222.200 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.064 Da
• Monoisotopic Mass: 222.064 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 310.000
• 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