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

• ChemBase ID: 248903
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: N1C(=O)C(NC1=O)c1cc(c(cc1)Cl)C
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-5-4-6(2-3-7(5)11)8-9(14)13-10(15)12-8/h2-4,8H,1H3,(H2,12,13,14,15)
• InChIKey: PLPPQWDZBQZCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304813
• PubChem CID: 71758612

CALCULATED PROPERTIES

• Acid pKa: 9.287199
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6036049
• LogD (pH = 7.4): 1.5981444
• Log P: 1.603675
• Molar Refractivity: 55.25 cm^3
• Polarizability: 21.241056 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%