4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde , CAS No.477852-81-6

CAS: 477852-81-6 Cat. No.: D1027005 Molecular Weight: 282.120

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C=C(C=C1C=O)C(=O)C2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde
• InChIKey: JIECJZOAUXKLOV-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2NO2/c1-16-6-8(4-10(16)7-17)13(18)11-3-2-9(14)5-12(11)15/h2-7H,1H3
• Molecular Weight: 282.120

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: Dichlorobenzenes Benzoyl derivatives Aryl-aldehydes N-methylpyrroles Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-methylpyrrole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Vinylogous amide - Pyrrole - Vinylogous halide - Organoheterocyclic compound - Azacycle - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organopnictogen 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: 282.120 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 281.001 Da
• Monoisotopic Mass: 281.001 Da
• Topological Polar Surface Area: 39.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 337.000
• 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