4-Oxopiperidine-3-carbonitrile hydrochloride - ≥97% , CAS No.1373253-28-1

CAS: 1373253-28-1 Cat. No.: O734052 Molecular Weight: 160.6 EC Number: 860-633-0 PubChem CID: 56965777

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCC(C1=O)C#N.Cl
• IUPAC Name: 4-oxopiperidine-3-carbonitrile;hydrochloride
• InChIKey: FVYQXGXHUIVIRE-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O.ClH/c7-3-5-4-8-2-1-6(5)9;/h5,8H,1-2,4H2;1H
• Isomeric SMILES: C1CNCC(C1=O)C#N.Cl
• PubChem CID: 56965777
• Molecular Weight: 160.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinones
• Alternative Parents: Cyclic ketones Nitriles Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinone - Ketone - Cyclic ketone - Azacycle - Secondary amine - Nitrile - Carbonitrile - Secondary aliphatic amine - Organic oxide - Hydrocarbon derivative - Hydrochloride - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Cyanide - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinones. These are compounds containing a piperidine ring which bears a ketone.
• 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: 160.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 160.04 Da
• Monoisotopic Mass: 160.04 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 167.000
• 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: 2

XLogP3