5-(2,4-dimethylphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 238955
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1C(=O)C(NC1=O)(c1c(cc(cc1)C)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc(cc1C)C
• InChI: InChI=1S/C12H14N2O2/c1-7-4-5-9(8(2)6-7)12(3)10(15)13-11(16)14-12/h4-6H,1-3H3,(H2,13,14,15,16)
• InChIKey: YZNZRMCEURBFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethylphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2,4-dimethylphenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(2,4-dimethylphenyl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09736307
• PubChem SID: 164294865
• PubChem CID: 16789541

CALCULATED PROPERTIES

• Acid pKa: 9.834562
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9457977
• LogD (pH = 7.4): 1.944242
• Log P: 1.9458176
• Molar Refractivity: 60.1997 cm^3
• Polarizability: 22.915928 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.994

Product Information

• Purity: 95%