3-cyclohexylpropanenitrile

• ChemBase ID: 257306
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: N#CCCC1CCCCC1
• Canonical SMILES: N#CCCC1CCCCC1
• InChI: InChI=1S/C9H15N/c10-8-4-7-9-5-2-1-3-6-9/h9H,1-7H2
• InChIKey: DFCILIYDUNACSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexylpropanenitrile
• IUPAC Traditional name: 3-cyclohexylpropanenitrile
• Synonyms: 3-cyclohexylpropanenitrile

Database IDs

• MDL Number: MFCD00058669
• PubChem SID: 164313216
• PubChem CID: 10749242

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5812755
• LogD (pH = 7.4): 2.5812755
• Log P: 2.5812755
• Molar Refractivity: 42.0013 cm^3
• Polarizability: 16.425661 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%