4-(4-Oxopiperidine-1-carbonyl)benzonitrile - ≥95% , CAS No.268730-72-9

CAS: 268730-72-9 Cat. No.: O1059959 PubChem CID: 18365057

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1=O)C(=O)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-(4-oxopiperidine-1-carbonyl)benzonitrile
• InChIKey: ZEWMUOQEPSDMTH-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O2/c14-9-10-1-3-11(4-2-10)13(17)15-7-5-12(16)6-8-15/h1-4H,5-8H2
• Isomeric SMILES: C1CN(CCC1=O)C(=O)C2=CC=C(C=C2)C#N
• Alternate CAS: 268730-72-9
• PubChem CID: 18365057

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: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Benzamides Benzonitriles Piperidinones Tertiary carboxylic acid amides Cyclic ketones Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Benzonitrile - Piperidinone - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Cyclic ketone - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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: 228.250 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 228.09 Da
• Monoisotopic Mass: 228.09 Da
• Topological Polar Surface Area: 61.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 351.000
• 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