1-(4-chlorophenyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 263182
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1(c(=O)[nH]cc1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C10H9ClN2O/c1-7-6-12-10(14)13(7)9-4-2-8(11)3-5-9/h2-6H,1H3,(H,12,14)
• InChIKey: XZQAVWFWSKZTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-methyl-3H-imidazol-2-one
• Synonyms: 1-(4-chlorophenyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD13195999
• PubChem SID: 164319092
• PubChem CID: 45792265

CALCULATED PROPERTIES

• Acid pKa: 10.584288
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3198733
• LogD (pH = 7.4): 2.3196142
• Log P: 2.3198767
• Molar Refractivity: 55.6428 cm^3
• Polarizability: 20.93301 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.147

Product Information

• Purity: 95%