2-hydrazinyl-5-nitro-1H-1,3-benzodiazole

• ChemBase ID: 40389
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: c1(ccc2c(c1)nc([nH]2)NN)[N+](=O)[O-]
• Canonical SMILES: NNc1[nH]c2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N5O2/c8-11-7-9-5-2-1-4(12(13)14)3-6(5)10-7/h1-3H,8H2,(H2,9,10,11)
• InChIKey: CXSMPTOEEIBHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-hydrazinyl-5-nitro-1H-1,3-benzodiazole
• Synonyms: 2-Hydrazino-5-nitro-1H-1,3-benzimidazole

Database IDs

• CAS Number: 91467-48-0
• MDL Number: MFCD08276961
• PubChem SID: 162045152
• PubChem CID: 13472476

CALCULATED PROPERTIES

• Acid pKa: 10.902923
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1498117
• LogD (pH = 7.4): 1.2734334
• Log P: 1.2753808
• Molar Refractivity: 51.4732 cm^3
• Polarizability: 19.093964 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 236 °C; 235-236°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%