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

• ChemBase ID: 254307
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: N1(C(=O)NC(=O)C1=O)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)N1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C11H10N2O3/c1-6-3-4-8(7(2)5-6)13-10(15)9(14)12-11(13)16/h3-5H,1-2H3,(H,12,14,16)
• InChIKey: MBBYXQUIBXIEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205061
• PubChem SID: 164310217
• PubChem CID: 43131901

CALCULATED PROPERTIES

• Acid pKa: 6.7576966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6817194
• LogD (pH = 7.4): 0.9945501
• Log P: 1.7047999
• Molar Refractivity: 56.1823 cm^3
• Polarizability: 21.183968 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.713

Product Information

• Purity: 95%