2-(cyclohex-1-en-1-yl)-2-methylpropanenitrile

• ChemBase ID: 243493
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: N#CC(C1=CCCCC1)(C)C
• Canonical SMILES: N#CC(C1=CCCCC1)(C)C
• InChI: InChI=1S/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h6H,3-5,7H2,1-2H3
• InChIKey: YFSVUURBSUHOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-2-methylpropanenitrile
• Synonyms: 2-(cyclohex-1-en-1-yl)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD22628363
• PubChem SID: 164299403
• PubChem CID: 12389563

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.830128
• LogD (pH = 7.4): 2.830128
• Log P: 2.830128
• Molar Refractivity: 47.3258 cm^3
• Polarizability: 18.034925 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%