1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carbonitrile , CAS No.1017458-43-3

CAS: 1017458-43-3 Cat. No.: C986537 Molecular Weight: 220.66 PubChem CID: 24275638

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)C2=CC=C(C=C2)Cl)C#N
• IUPAC Name: 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonitrile
• InChIKey: SVQUEOLKGNUJEQ-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClN2O/c12-9-1-3-10(4-2-9)14-7-8(6-13)5-11(14)15/h1-4,8H,5,7H2
• Isomeric SMILES: C1C(CN(C1=O)C2=CC=C(C=C2)Cl)C#N
• PubChem CID: 24275638
• Molecular Weight: 220.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Chlorobenzenes Pyrrolidine-2-ones Aryl chlorides Tertiary carboxylic acid amides Pyrroles Lactams Nitriles Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Lactam - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Cyanide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 220.650 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 220.04 Da
• Monoisotopic Mass: 220.04 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1