5-(3-methylphenyl)imidazolidine-2,4-dione

• ChemBase ID: 116840
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N1C(=O)C(NC1=O)c1cc(ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)c1cccc(c1)C
• InChI: InChI=1S/C10H10N2O2/c1-6-3-2-4-7(5-6)8-9(13)12-10(14)11-8/h2-5,8H,1H3,(H2,11,12,13,14)
• InChIKey: QQFXJIUQTZJJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-methylphenyl)imidazolidine-2,4-dione
• Synonyms: 5-(3-methylphenyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09736720
• PubChem SID: 162102211
• PubChem CID: 16789942

CALCULATED PROPERTIES

• Acid pKa: 9.576877
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.99959433
• LogD (pH = 7.4): 0.9967828
• Log P: 0.99963033
• Molar Refractivity: 50.4452 cm^3
• Polarizability: 19.320848 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.93

Product Information

• Purity: 95+%