4-(2-bromobenzoyl)-N-cyclohexyl-1H-pyrrole-2-carboxamide , CAS No.551931-27-2

CAS: 551931-27-2 Cat. No.: B935040 Peso molecular: 375.27 PubChem CID: 3745163

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCC(CC1)NC(=O)C2=CC(=CN2)C(=O)C3=CC=CC=C3Br
• IUPAC Name: 4-(2-bromobenzoyl)-N-cyclohexyl-1H-pyrrole-2-carboxamide
• InChIKey: SJZZYFXKUGJQAP-UHFFFAOYSA-N
• INCHI: 1S/C18H19BrN2O2/c19-15-9-5-4-8-14(15)17(22)12-10-16(20-11-12)18(23)21-13-6-2-1-3-7-13/h4-5,8-11,13,20H,1-3,6-7H2,(H,21,23)
• Isómeros SMILES: C1CCC(CC1)NC(=O)C2=CC(=CN2)C(=O)C3=CC=CC=C3Br
• PubChem CID: 3745163
• Peso molecular: 375.27

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 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: 2-heteroaryl carboxamides Pyrrole carboxamides Benzoyl derivatives Bromobenzenes Substituted pyrroles Aryl bromides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2-heteroaryl carboxamide - Benzoyl - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl 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: 375.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 374.063 Da
• Monoisotopic Mass: 374.063 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 437.000
• 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