4-Oxo-1-(4-pyridinyl)cyclohexanecarbonitrile - ≥97% , CAS No.1240620-56-7

CAS: 1240620-56-7 Cat. No.: O1039907 Formule: C₁₂H₁₂N₂O Poids moléculaire: 200.240

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

Sourires canoniques

C1CC(CCC1=O)(C#N)C2=CC=NC=C2

IUPAC Name

4-oxo-1-pyridin-4-ylcyclohexane-1-carbonitrile

InChIKey

LLQHEIIYYFSOMF-UHFFFAOYSA-N

INCHI

1S/C12H12N2O/c13-9-12(5-1-11(15)2-6-12)10-3-7-14-8-4-10/h3-4,7-8H,1-2,5-6H2

Poids moléculaire

200.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Cyclic ketones Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Ketone - Cyclic ketone - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Cyanide - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five 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

Propriétés chimiques et physiques

• Poids moléculaire: 200.240 g/mol
• XLogP3: 0.500
• 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: 53.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 286.000
• 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