(2E)-1-phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one - ≥95% , CAS No.22563-49-1

CAS: 22563-49-1 Cat. No.: E1023824 Molecular Weight: 197.24 PubChem CID: 5929854

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C=CC2=CC=CN2
• IUPAC Name: (E)-1-phenyl-3-(1H-pyrrol-2-yl)prop-2-en-1-one
• InChIKey: IROAIBYOOAEFGE-CMDGGOBGSA-N
• INCHI: 1S/C13H11NO/c15-13(11-5-2-1-3-6-11)9-8-12-7-4-10-14-12/h1-10,14H/b9-8+
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)/C=C/C2=CC=CN2
• PubChem CID: 5929854
• Molecular Weight: 197.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Substituted pyrroles Heteroaromatic compounds Enones Acryloyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoyl - Aryl ketone - Substituted pyrrole - Acryloyl-group - Enone - Pyrrole - Alpha,beta-unsaturated ketone - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 197.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 197.084 Da
• Monoisotopic Mass: 197.084 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1