1-(4-methylphenyl)imidazolidine-2,4,5-trione

• ChemBase ID: 249069
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: N1(C(=O)NC(=O)C1=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C10H8N2O3/c1-6-2-4-7(5-3-6)12-9(14)8(13)11-10(12)15/h2-5H,1H3,(H,11,13,15)
• InChIKey: HYKHCZXGWLVTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(4-methylphenyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(4-methylphenyl)imidazolidine-2,4,5-trione

Database IDs

• CAS Number: 93284-13-0
• MDL Number: MFCD06655609
• PubChem SID: 164304979
• PubChem CID: 4962177

CALCULATED PROPERTIES

• Acid pKa: 6.7583766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1683333
• LogD (pH = 7.4): 0.48164997
• Log P: 1.1913785
• Molar Refractivity: 51.1411 cm^3
• Polarizability: 19.429937 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.214

Product Information

• Purity: 95%