1-{[(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione hydrate

• ChemBase ID: 798534
• Molecular Formular: C8H8N4O6
• Molecular Mass: 256.17232
• Monoisotopic Mass: 256.044384
• SMILES: O.N1(C(=O)NC(=O)C1)N=Cc1oc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C1NC(=O)N(C1)N=Cc1ccc(o1)[N+](=O)[O-].O
• InChI: InChI=1S/C8H6N4O5.H2O/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16;/h1-3H,4H2,(H,10,13,14);1H2
• InChIKey: NHBPVLAHAVEISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione hydrate
• IUPAC Traditional name: macrodantin hydrate
• Synonyms: 1-(((5-nitro-2-furanyl)methylene)amino)-2,4-imidazolidinedione monohydrate

Database IDs

• CAS Number: 17140-81-7

CALCULATED PROPERTIES

• Acid pKa: 8.2330885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22224307
• LogD (pH = 7.4): -0.28023475
• Log P: -0.22144999
• Molar Refractivity: 52.1099 cm^3
• Polarizability: 19.238554 Å^3
• Polar Surface Area: 118.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%