5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

• ChemBase ID: 230915
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: N1C(=O)C(NC1=O)(c1ccc([N+](=O)[O-])cc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O4/c1-10(8(14)11-9(15)12-10)6-2-4-7(5-3-6)13(16)17/h2-5H,1H3,(H2,11,12,14,15)
• InChIKey: NWBOWKFCGBXAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
• Synonyms: 5-Methyl-5-(4-nitro-phenyl)-imidazolidine-2,4-dione

Database IDs

• CAS Number: 64464-22-8
• MDL Number: MFCD00440313
• PubChem SID: 164286825
• PubChem CID: 3119445

CALCULATED PROPERTIES

• Acid pKa: 9.646989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8589284
• LogD (pH = 7.4): 0.8565348
• Log P: 0.858959
• Molar Refractivity: 57.442 cm^3
• Polarizability: 21.386925 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.789

Product Information

• Purity: 95%