2-oxocycloheptane-1-carbonitrile

• ChemBase ID: 797840
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: C1(C(=O)CCCCC1)C#N
• Canonical SMILES: N#CC1CCCCCC1=O
• InChI: InChI=1S/C8H11NO/c9-6-7-4-2-1-3-5-8(7)10/h7H,1-5H2
• InChIKey: BRYGFWGUISGAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxocycloheptane-1-carbonitrile
• IUPAC Traditional name: 2-oxocycloheptane-1-carbonitrile
• Synonyms: 2-Oxo-cycloheptanecarbonitrile

Database IDs

• CAS Number: 7391-45-9

CALCULATED PROPERTIES

• Acid pKa: 8.773523
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7251621
• LogD (pH = 7.4): 1.707607
• Log P: 1.7253907
• Molar Refractivity: 38.1194 cm^3
• Polarizability: 14.65563 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%