1-phenylimidazolidine-2,4,5-trione

• ChemBase ID: 250062
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: N1(C(=O)NC(=O)C1=O)c1ccccc1
• Canonical SMILES: O=C1NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C9H6N2O3/c12-7-8(13)11(9(14)10-7)6-4-2-1-3-5-6/h1-5H,(H,10,12,14)
• InChIKey: AVIPDXGMHBJIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylimidazolidine-2,4,5-trione
• IUPAC Traditional name: N-phenyl-2,4,5-imidazolitrione
• Synonyms: 1-phenylimidazolidine-2,4,5-trione

Database IDs

• CAS Number: 2211-33-8
• MDL Number: MFCD07339363
• PubChem SID: 164305972
• PubChem CID: 577259

CALCULATED PROPERTIES

• Acid pKa: 6.7581434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65489984
• LogD (pH = 7.4): -0.031950213
• Log P: 0.6779571
• Molar Refractivity: 46.0999 cm^3
• Polarizability: 17.679028 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.285

Product Information

• Purity: 95%