3,5-dichloro-N-(3-nitrophenyl)benzenecarboxamide , CAS No.478048-22-5

CAS: 478048-22-5 Cat. No.: D951021 Molecular Weight: 311.12 PubChem CID: 1478595

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)C2=CC(=CC(=C2)Cl)Cl
• IUPAC Name: 3,5-dichloro-N-(3-nitrophenyl)benzamide
• InChIKey: OTQZRVRTAXYJII-UHFFFAOYSA-N
• INCHI: 1S/C13H8Cl2N2O3/c14-9-4-8(5-10(15)6-9)13(18)16-11-2-1-3-12(7-11)17(19)20/h1-7H,(H,16,18)
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)C2=CC(=CC(=C2)Cl)Cl
• PubChem CID: 1478595
• Molecular Weight: 311.12

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: 3-halobenzoic acids and derivatives Benzamides Nitrobenzenes Benzoyl derivatives Dichlorobenzenes Nitroaromatic compounds Aryl chlorides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Benzoic acid or derivatives - Benzamide - 1,3-dichlorobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organic oxide - Organochloride - 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: 311.120 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 309.991 Da
• Monoisotopic Mass: 309.991 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 365.000
• 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