2,1,3-benzoxadiazole-5-carbohydrazide

• ChemBase ID: 87850
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: o1nc2ccc(cc2n1)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C7H6N4O2/c8-9-7(12)4-1-2-5-6(3-4)11-13-10-5/h1-3H,8H2,(H,9,12)
• InChIKey: IHHRVMUOPJSRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazole-5-carbohydrazide
• IUPAC Traditional name: 2,1,3-benzoxadiazole-5-carbohydrazide
• Synonyms: Benzofurazan-5-carboxylic acid hydrazide 97%

Database IDs

• MDL Number: MFCD00276976
• PubChem SID: 162074890
• PubChem CID: 2735455

CALCULATED PROPERTIES

• Acid pKa: 13.834629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.123367384
• LogD (pH = 7.4): -0.12257712
• Log P: -0.12256689
• Molar Refractivity: 45.6973 cm^3
• Polarizability: 17.271051 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant