5-nitrofuran-2-carbohydrazide

• ChemBase ID: 77580
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: o1c(ccc1C(=O)NN)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)C(=O)NN
• InChI: InChI=1S/C5H5N3O4/c6-7-5(9)3-1-2-4(12-3)8(10)11/h1-2H,6H2,(H,7,9)
• InChIKey: HRYYAHKXNSUDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrofuran-2-carbohydrazide
• IUPAC Traditional name: 5-nitrofuran-2-carbohydrazide
• Synonyms: 5-Nitrofuran-2-carbohydrazide

Database IDs

• MDL Number: MFCD00179297
• PubChem SID: 162042452
• PubChem CID: 3713598

CALCULATED PROPERTIES

• Acid pKa: 11.024002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38347468
• LogD (pH = 7.4): -0.38316432
• Log P: -0.38306773
• Molar Refractivity: 38.5894 cm^3
• Polarizability: 13.649454 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• Storage Warning: Corrosive