3-Methyl-4'-nitrobenzanilide , CAS No.73230-98-5

CAS: 73230-98-5 Cat. No.: M940773 Summenformel: C₁₄H₁₂N₂O₃ Molekulargewicht: 256.260 EG-Nummer: 668-266-6

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CC1=CC(=CC=C1)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

IUPAC Name

3-methyl-N-(4-nitrophenyl)benzamide

InChIKey

MPEPLCORQWBDGB-UHFFFAOYSA-N

INCHI

1S/C14H12N2O3/c1-10-3-2-4-11(9-10)14(17)15-12-5-7-13(8-6-12)16(18)19/h2-9H,1H3,(H,15,17)

Molekulargewicht

256.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Anilides
        • Ebene5 Aromatic anilides
          • Ebene6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: m-Toluamides Nitrobenzenes Benzamides Nitroaromatic compounds Benzoyl derivatives Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - M-toluamide - Toluamide - Nitrobenzene - Nitroaromatic compound - Benzoyl - Toluene - Carboxamide group - 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 - Organic zwitterion - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 256.260 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 256.085 Da
• Monoisotopic Mass: 256.085 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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