N-[3-(hydrazinocarbonyl)phenyl]benzamide , CAS No.499979-51-0

CAS: 499979-51-0 Cat. No.: N999542 PubChem CID: 803195

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)NN
• IUPAC Name: N-[3-(hydrazinecarbonyl)phenyl]benzamide
• InChIKey: BAUKLLQHOKRVCO-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3O2/c15-17-14(19)11-7-4-8-12(9-11)16-13(18)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,18)(H,17,19)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)NN
• PubChem CID: 803195

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 Benzoyl derivatives Secondary carboxylic acid amides Carboxylic acid hydrazides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Benzoyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 255.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 255.101 Da
• Monoisotopic Mass: 255.101 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 327.000
• 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