2-chloro-N-[2-(1H-imidazol-1-yl)phenyl]acetamide

• ChemBase ID: 18610
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1(c2c(NC(=O)CCl)cccc2)cncc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1n1cncc1
• InChI: InChI=1S/C11H10ClN3O/c12-7-11(16)14-9-3-1-2-4-10(9)15-6-5-13-8-15/h1-6,8H,7H2,(H,14,16)
• InChIKey: OUOFZDDLISJAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(1H-imidazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(imidazol-1-yl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(2-imidazol-1-yl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD08144708
• PubChem SID: 160981917
• PubChem CID: 6486763

CALCULATED PROPERTIES

• Acid pKa: 12.839438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54090244
• LogD (pH = 7.4): 1.1405386
• Log P: 1.1775
• Molar Refractivity: 73.6226 cm^3
• Polarizability: 24.123102 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false