4-(4-Chlorobenzoyl)-1H-pyrrole-2-carboxylic acid , CAS No.72531-60-3

CAS: 72531-60-3 Cat. No.: C1027640 Molecular Weight: 249.65 PubChem CID: 12771199

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)C2=CNC(=C2)C(=O)O)Cl
• IUPAC Name: 4-(4-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid
• InChIKey: PSYVROHQCXUFNX-UHFFFAOYSA-N
• INCHI: 1S/C12H8ClNO3/c13-9-3-1-7(2-4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)C2=CNC(=C2)C(=O)O)Cl
• PubChem CID: 12771199
• Molecular Weight: 249.65

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 2-carboxylic acids Benzoyl derivatives Chlorobenzenes Substituted pyrroles Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzoyl - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxylic acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organohalogen compound - Organochloride - 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: 249.650 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 249.019 Da
• Monoisotopic Mass: 249.019 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• 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