4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid , CAS No.320419-40-7

CAS: 320419-40-7 Cat. No.: D1041264 Molecular Weight: 298.12 PubChem CID: 1483532

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C=C(C=C1C(=O)O)C(=O)C2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
• InChIKey: BFXAECNYFBHUGT-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2NO3/c1-16-6-7(4-11(16)13(18)19)12(17)9-3-2-8(14)5-10(9)15/h2-6H,1H3,(H,18,19)
• Isomeric SMILES: CN1C=C(C=C1C(=O)O)C(=O)C2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 1483532
• Molecular Weight: 298.12

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: Benzoyl derivatives Dichlorobenzenes Pyrrole 2-carboxylic acids Aryl chlorides N-methylpyrroles Heteroaromatic compounds Vinylogous amides Vinylogous halides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzoyl - 1,3-dichlorobenzene - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Benzenoid - Substituted pyrrole - Aryl halide - Monocyclic benzene moiety - Aryl chloride - N-methylpyrrole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Pyrrole - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organochloride - Organohalogen compound - 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: 298.120 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 296.996 Da
• Monoisotopic Mass: 296.996 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 377.000
• 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