3-oxocyclohexane-1-carbonitrile

• ChemBase ID: 265516
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: N#CC1CC(=O)CCC1
• Canonical SMILES: N#CC1CCCC(=O)C1
• InChI: InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h6H,1-4H2
• InChIKey: PVUOBVLYQILCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxocyclohexane-1-carbonitrile
• IUPAC Traditional name: 3-oxocyclohexane-1-carbonitrile
• Synonyms: 3-oxocyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD18483160
• PubChem SID: 164321426
• PubChem CID: 12841216

CALCULATED PROPERTIES

• Acid pKa: 18.282486
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76888764
• LogD (pH = 7.4): 0.76888764
• Log P: 0.76888764
• Molar Refractivity: 33.4666 cm^3
• Polarizability: 12.819875 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.137

Product Information

• Purity: 95%