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

• ChemBase ID: 91964
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: n1c(cccc1)C1CCCC1=O
• Canonical SMILES: O=C1CCCC1c1ccccn1
• InChI: InChI=1S/C10H11NO/c12-10-6-3-4-8(10)9-5-1-2-7-11-9/h1-2,5,7-8H,3-4,6H2
• InChIKey: QCZFQABYDNWRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)cyclopentan-1-one
• IUPAC Traditional name: 2-(pyridin-2-yl)cyclopentan-1-one
• Synonyms: 2-(Pyrid-2-yl)cyclopentanone 97%

Database IDs

• MDL Number: MFCD02180670
• PubChem SID: 162078662
• PubChem CID: 2737243

CALCULATED PROPERTIES

• Acid pKa: 14.508222
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8645409
• LogD (pH = 7.4): 1.8882818
• Log P: 1.8885938
• Molar Refractivity: 45.787 cm^3
• Polarizability: 17.976313 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/0.1mm

Safety Information

• Storage Warning: Irritant