cyclohex-3-ene-1-carbonitrile

• ChemBase ID: 110138
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: N#CC1CCC=CC1
• Canonical SMILES: N#CC1CCC=CC1
• InChI: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2
• InChIKey: GYBNBQFUPDFFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-3-ene-1-carbonitrile
• IUPAC Traditional name: 3-cyclohexene-1-carbonitrile
• Synonyms: 3-CYCLOHEXENE-1-CARBOXYLIC ACID NITRILE

Database IDs

• CAS Number: 100-45-8
• PubChem SID: 162096423
• PubChem CID: 66013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5861837
• LogD (pH = 7.4): 1.5861837
• Log P: 1.5861837
• Molar Refractivity: 33.9418 cm^3
• Polarizability: 12.498306 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GW2625000