5-(2,4-dichlorophenyl)imidazolidine-2,4-dione

• ChemBase ID: 266850
• Molecular Formular: C9H6Cl2N2O2
• Molecular Mass: 245.06214
• Monoisotopic Mass: 243.9806328
• SMILES: N1C(=O)C(NC1=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H6Cl2N2O2/c10-4-1-2-5(6(11)3-4)7-8(14)13-9(15)12-7/h1-3,7H,(H2,12,13,14,15)
• InChIKey: IIYSBQAYCYDHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09742115
• PubChem SID: 164322760
• PubChem CID: 232803

CALCULATED PROPERTIES

• Acid pKa: 8.845403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6941046
• LogD (pH = 7.4): 1.6791753
• Log P: 1.6942983
• Molar Refractivity: 55.0136 cm^3
• Polarizability: 21.45242 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%