2-(1H-imidazol-1-ylmethyl)cyclopentan-1-one

• ChemBase ID: 37542
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1nccn1CC1C(=O)CCC1
• Canonical SMILES: O=C1CCCC1Cn1cncc1
• InChI: InChI=1S/C9H12N2O/c12-9-3-1-2-8(9)6-11-5-4-10-7-11/h4-5,7-8H,1-3,6H2
• InChIKey: CICLEAQGTCBUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-ylmethyl)cyclopentan-1-one
• IUPAC Traditional name: 2-(imidazol-1-ylmethyl)cyclopentan-1-one
• Synonyms: 2-(1H-Imidazol-1-ylmethyl)cyclopentanone

Database IDs

• MDL Number: MFCD12028201
• PubChem SID: 161000849
• PubChem CID: 10702167

CALCULATED PROPERTIES

• Acid pKa: 19.410828
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37062463
• LogD (pH = 7.4): 0.8348886
• Log P: 0.90286964
• Molar Refractivity: 45.6438 cm^3
• Polarizability: 17.53798 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false