4-cyano-N-(3,5-dimethylphenyl)benzamide , CAS No.476296-31-8

CAS: 476296-31-8 Cat. No.: C940463 Molecular Weight: 250.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)C#N)C
• IUPAC Name: 4-cyano-N-(3,5-dimethylphenyl)benzamide
• InChIKey: MLFNHCWFMPKMQL-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O/c1-11-7-12(2)9-15(8-11)18-16(19)14-5-3-13(10-17)4-6-14/h3-9H,1-2H3,(H,18,19)
• Molecular Weight: 250.290

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides m-Xylenes Benzoyl derivatives Benzonitriles Secondary carboxylic acid amides Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Benzonitrile - Benzoyl - M-xylene - Xylene - Carboxamide group - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 250.290 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 250.111 Da
• Monoisotopic Mass: 250.111 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 352.000
• 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