1-phenylimidazolidine-2,4-dione

• ChemBase ID: 254855
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: C1(=O)NC(=O)CN1c1ccccc1
• Canonical SMILES: O=C1NC(=O)CN1c1ccccc1
• InChI: InChI=1S/C9H8N2O2/c12-8-6-11(9(13)10-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12,13)
• InChIKey: MPAFAYXEPQCBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylimidazolidine-2,4-dione
• IUPAC Traditional name: N-phenyl-2,4-imidazolidione
• Synonyms: 1-phenylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD00184257
• PubChem SID: 164310765
• PubChem CID: 570576

CALCULATED PROPERTIES

• Acid pKa: 9.06479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43129712
• LogD (pH = 7.4): 0.42222428
• Log P: 0.43141404
• Molar Refractivity: 45.7204 cm^3
• Polarizability: 17.553616 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.834

Product Information

• Purity: 95%