4-(4-Oxopiperidin-1-yl)benzonitrile - ≥98% , CAS No.79421-46-8

CAS: 79421-46-8 Cat. No.: O1033649 Molecular Weight: 200.240 EC Number: 186-364-2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1=O)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-(4-oxopiperidin-1-yl)benzonitrile
• InChIKey: RJWQDPGTDSRETR-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O/c13-9-10-1-3-11(4-2-10)14-7-5-12(15)6-8-14/h1-4H,5-8H2
• Molecular Weight: 200.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Dialkylarylamines Benzonitriles Aniline and substituted anilines Piperidinones Cyclic ketones Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzonitrile - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Piperidinone - Monocyclic benzene moiety - Benzenoid - Ketone - Tertiary amine - Cyclic ketone - Carbonitrile - Nitrile - Azacycle - Cyanide - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 200.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 200.095 Da
• Monoisotopic Mass: 200.095 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 273.000
• 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