5-nitro-1-benzofuran-2-carbohydrazide

• ChemBase ID: 44388
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: c1c(ccc2c1cc(o2)C(=O)NN)[N+](=O)[O-]
• Canonical SMILES: NNC(=O)c1cc2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4/c10-11-9(13)8-4-5-3-6(12(14)15)1-2-7(5)16-8/h1-4H,10H2,(H,11,13)
• InChIKey: KYTAXIVIRCEFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1-benzofuran-2-carbohydrazide
• IUPAC Traditional name: 5-nitro-1-benzofuran-2-carbohydrazide
• Synonyms: 5-Nitro-1-benzofuran-2-carbohydrazide

Database IDs

• MDL Number: MFCD11553052
• PubChem SID: 162049151
• PubChem CID: 30772172

CALCULATED PROPERTIES

• Acid pKa: 12.407577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54605645
• LogD (pH = 7.4): 0.5465095
• Log P: 0.54651916
• Molar Refractivity: 55.6638 cm^3
• Polarizability: 20.90946 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258 °C; 256-258°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%