1-Ciclopropil-4-oxociclohexanocarbonitrilo - ≥95% , CAS No.960370-97-2

CAS: 960370-97-2 Cat. No.: C692157 Fórmula: C₁₀H₁₃NO Peso molecular: 163.22 PubChem CID: 53407212

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1CC1C2(CCC(=O)CC2)C#N
• IUPAC Name: 1-cyclopropyl-4-oxocyclohexane-1-carbonitrile
• InChIKey: PHPMGMPLWGFZKK-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO/c11-7-10(8-1-2-8)5-3-9(12)4-6-10/h8H,1-6H2
• SMILES isoméricas: C1CC1C2(CCC(=O)CC2)C#N
• PubChem CID: 53407212
• Peso molecular: 163.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 163.220 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 163.1 Da
• Monoisotopic Mass: 163.1 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 246.000
• 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