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

• ChemBase ID: 262645
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c(=O)[nH]cc1C)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C12H12N2O2/c1-8-7-13-12(16)14(8)11-5-3-10(4-6-11)9(2)15/h3-7H,1-2H3,(H,13,16)
• InChIKey: SNRDGILDFOAKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913209
• PubChem SID: 164318555
• PubChem CID: 45792119

CALCULATED PROPERTIES

• Acid pKa: 10.584059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2734762
• LogD (pH = 7.4): 1.2732167
• Log P: 1.2734796
• Molar Refractivity: 61.2408 cm^3
• Polarizability: 22.79088 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%