3,5-dimethylcyclohexane-1-carbonitrile

• ChemBase ID: 248603
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: N#CC1CC(CC(C1)C)C
• Canonical SMILES: CC1CC(CC(C1)C)C#N
• InChI: InChI=1S/C9H15N/c1-7-3-8(2)5-9(4-7)6-10/h7-9H,3-5H2,1-2H3
• InChIKey: JEZCNMKKLFSZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylcyclohexane-1-carbonitrile
• IUPAC Traditional name: 3,5-dimethylcyclohexane-1-carbonitrile
• Synonyms: 3,5-dimethylcyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD20404055
• PubChem SID: 164304513
• PubChem CID: 57806763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5221436
• LogD (pH = 7.4): 2.5221436
• Log P: 2.5221436
• Molar Refractivity: 41.9224 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): 2.675

Product Information

• Purity: 95%