5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 264142
• Molecular Formular: C6H4N4O4
• Molecular Mass: 196.12036
• Monoisotopic Mass: 196.02325463
• SMILES: c1(oc(nn1)N)c1oc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)c1nnc(o1)N
• InChI: InChI=1S/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)
• InChIKey: VTWQUFUBSCXPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD00755405
• PubChem SID: 164320052
• PubChem CID: 77406

CALCULATED PROPERTIES

• Acid pKa: 11.940074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07569849
• LogD (pH = 7.4): -0.075710095
• Log P: -0.075698316
• Molar Refractivity: 55.2278 cm^3
• Polarizability: 15.914679 Å^3
• Polar Surface Area: 123.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.022

Product Information

• Purity: 95%