4-(2,4-dichlorobenzoyl)-N-[(dimethylamino)methylene]-1H-pyrrole-2-carboxamide , CAS No.339023-65-3

CAS: 339023-65-3 Cat. No.: D965843 Peso molecular: 338.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=NC(=O)C1=CC(=CN1)C(=O)C2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 4-(2,4-dichlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide
• InChIKey: CYXZHEBXLGRQGU-UHFFFAOYSA-N
• INCHI: 1S/C15H13Cl2N3O2/c1-20(2)8-19-15(22)13-5-9(7-18-13)14(21)11-4-3-10(16)6-12(11)17/h3-8,18H,1-2H3
• Peso molecular: 338.200

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: Pyrrole carboxamides Benzoyl derivatives Dichlorobenzenes Substituted pyrroles Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxamidines Carboxylic acids and derivatives Carboximidamides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzoyl - 1,3-dichlorobenzene - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Pyrrole - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid amidine - Amidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - 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: 338.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 337.038 Da
• Monoisotopic Mass: 337.038 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 456.000
• 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