1-cyclopropyl-4-oxocyclohexane-1-carbonitrile

• ChemBase ID: 797713
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1(CCC(=O)CC1)(C#N)C1CC1
• Canonical SMILES: N#CC1(CCC(=O)CC1)C1CC1
• InChI: InChI=1S/C10H13NO/c11-7-10(8-1-2-8)5-3-9(12)4-6-10/h8H,1-6H2
• InChIKey: PHPMGMPLWGFZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-oxocyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-cyclopropyl-4-oxocyclohexane-1-carbonitrile
• Synonyms: 1-Cyclopropyl-4-oxo-cyclohexanecarbonitrile

Database IDs

• CAS Number: 96037-97-2

CALCULATED PROPERTIES

• Acid pKa: 18.721502
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5927638
• LogD (pH = 7.4): 1.5927638
• Log P: 1.5927638
• Molar Refractivity: 45.315 cm^3
• Polarizability: 17.608232 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%