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

• ChemBase ID: 231381
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: N1C(=O)C(NC1=O)(c1cc(Cl)ccc1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C11H11ClN2O2/c1-2-11(9(15)13-10(16)14-11)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H2,13,14,15,16)
• InChIKey: JMMYQMSTPIKRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-5-ethylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-chlorophenyl)-5-ethylimidazolidine-2,4-dione
• Synonyms: 5-(3-Chloro-phenyl)-5-ethyl-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD03968068
• PubChem SID: 164287291
• PubChem CID: 3807052

CALCULATED PROPERTIES

• Acid pKa: 9.486294
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0454977
• LogD (pH = 7.4): 2.0420368
• Log P: 2.045542
• Molar Refractivity: 59.4461 cm^3
• Polarizability: 23.141449 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%