1-methylcyclohexane-1-carbonitrile

• ChemBase ID: 237666
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: N#CC1(C)CCCCC1
• Canonical SMILES: N#CC1(C)CCCCC1
• InChI: InChI=1S/C8H13N/c1-8(7-9)5-3-2-4-6-8/h2-6H2,1H3
• InChIKey: KYVFVCXSNCUBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-methylcyclohexane-1-carbonitrile
• Synonyms: 1-methylcyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD13180546
• PubChem SID: 164293576
• PubChem CID: 12859572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5041196
• LogD (pH = 7.4): 2.5041196
• Log P: 2.5041196
• Molar Refractivity: 37.3262 cm^3
• Polarizability: 14.580796 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%