cyclooctanecarbonitrile

• ChemBase ID: 238074
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: N#CC1CCCCCCC1
• Canonical SMILES: N#CC1CCCCCCC1
• InChI: InChI=1S/C9H15N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-7H2
• InChIKey: CDJYSGGMWWVQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclooctanecarbonitrile
• IUPAC Traditional name: cyclooctanecarbonitrile
• Synonyms: cyclooctanecarbonitrile

Database IDs

• MDL Number: MFCD11641481
• PubChem SID: 164293984
• PubChem CID: 13075060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8372426
• LogD (pH = 7.4): 2.8372426
• Log P: 2.8372426
• Molar Refractivity: 42.0272 cm^3
• Polarizability: 16.425661 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%