N-cyclopropyl-4-(1H-pyrrol-1-yl)benzamide , CAS No.439097-46-8

CAS: 439097-46-8 Cat. No.: N981440 Molecular Weight: 226.28 PubChem CID: 1472877

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC1NC(=O)C2=CC=C(C=C2)N3C=CC=C3
• IUPAC Name: N-cyclopropyl-4-pyrrol-1-ylbenzamide
• InChIKey: XQPXMYNJQGMBNI-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O/c17-14(15-12-5-6-12)11-3-7-13(8-4-11)16-9-1-2-10-16/h1-4,7-10,12H,5-6H2,(H,15,17)
• Isomeric SMILES: C1CC1NC(=O)C2=CC=C(C=C2)N3C=CC=C3
• PubChem CID: 1472877
• Molecular Weight: 226.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Benzamides Benzoyl derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzamide - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 226.270 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 226.111 Da
• Monoisotopic Mass: 226.111 Da
• Topological Polar Surface Area: 34.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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