2-(pyridin-2-yl)cyclohexan-1-one

• ChemBase ID: 85964
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: n1c(cccc1)C1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1c1ccccn1
• InChI: InChI=1S/C11H13NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h3-4,6,8-9H,1-2,5,7H2
• InChIKey: CBHNZTYRFKGUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-(pyridin-2-yl)cyclohexan-1-one
• Synonyms: 2-pyridin-2-ylcyclohexanone

Database IDs

• MDL Number: MFCD00232029
• PubChem SID: 162073080
• PubChem CID: 2768544

CALCULATED PROPERTIES

• Acid pKa: 14.593581
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3091092
• LogD (pH = 7.4): 2.3328505
• Log P: 2.3331623
• Molar Refractivity: 50.388 cm^3
• Polarizability: 19.819378 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true