5-(3-chlorophenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 259003
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: N1C(=O)C(NC1=O)(c1cc(Cl)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccc(c1)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-10(8(14)12-9(15)13-10)6-3-2-4-7(11)5-6/h2-5H,1H3,(H2,12,13,14,15)
• InChIKey: CDAMVXKHZACAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-chlorophenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(3-chlorophenyl)-5-methylimidazolidine-2,4-dione

Database IDs

• CAS Number: 6946-01-6
• MDL Number: MFCD09738993
• PubChem SID: 164314913
• PubChem CID: 243329

CALCULATED PROPERTIES

• Acid pKa: 9.468062
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5229733
• LogD (pH = 7.4): 1.5193646
• Log P: 1.5230196
• Molar Refractivity: 54.9221 cm^3
• Polarizability: 21.314554 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%