4-(2,3-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxamide , CAS No.338753-49-4

CAS: 338753-49-4 Cat. No.: D977469 Molecular Weight: 297.14 PubChem CID: 1478396

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C=C(C=C1C(=O)N)C(=O)C2=C(C(=CC=C2)Cl)Cl
• IUPAC Name: 4-(2,3-dichlorobenzoyl)-1-methylpyrrole-2-carboxamide
• InChIKey: FMLVUFPKCOWTII-UHFFFAOYSA-N
• INCHI: 1S/C13H10Cl2N2O2/c1-17-6-7(5-10(17)13(16)19)12(18)8-3-2-4-9(14)11(8)15/h2-6H,1H3,(H2,16,19)
• Isomeric SMILES: CN1C=C(C=C1C(=O)N)C(=O)C2=C(C(=CC=C2)Cl)Cl
• PubChem CID: 1478396
• Molecular Weight: 297.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Pyrrole carboxamides 2-heteroaryl carboxamides Benzoyl derivatives Dichlorobenzenes Aryl chlorides N-methylpyrroles Vinylogous halides Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 2-heteroaryl carboxamide - Benzoyl - 1,2-dichlorobenzene - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Benzenoid - Substituted pyrrole - Aryl halide - Monocyclic benzene moiety - N-methylpyrrole - Aryl chloride - Vinylogous amide - Vinylogous halide - Pyrrole - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 297.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 296.012 Da
• Monoisotopic Mass: 296.012 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 378.000
• 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