1-methyl-3-(3-nitrophenyl)imidazolidine-2,4-dione

• ChemBase ID: 258323
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: N1(C(=O)N(CC1=O)C)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O4/c1-11-6-9(14)12(10(11)15)7-3-2-4-8(5-7)13(16)17/h2-5H,6H2,1H3
• InChIKey: LVLMPGIBDDHXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 1-methyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
• Synonyms: 1-methyl-3-(3-nitrophenyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD11839772
• PubChem SID: 164314233
• PubChem CID: 13065499

CALCULATED PROPERTIES

• Acid pKa: 12.97738
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5950743
• LogD (pH = 7.4): 0.59507316
• Log P: 0.5950743
• Molar Refractivity: 57.9418 cm^3
• Polarizability: 21.374855 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.673

Product Information

• Purity: 95%