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

• ChemBase ID: 257349
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: N1(C(=O)NCC1=O)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1NCC(=O)N1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4/c13-8-5-10-9(14)11(8)6-2-1-3-7(4-6)12(15)16/h1-4H,5H2,(H,10,14)
• InChIKey: APYCGSAQAHNIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07626478
• PubChem SID: 164313259
• PubChem CID: 17352801

CALCULATED PROPERTIES

• Acid pKa: 13.029732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3713982
• LogD (pH = 7.4): 0.37139723
• Log P: 0.37139824
• Molar Refractivity: 53.0451 cm^3
• Polarizability: 19.560678 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.213

Product Information

• Purity: 95%