3-bromo-2-hydrazinyl-5-nitropyridine

• ChemBase ID: 75513
• Molecular Formular: C5H5BrN4O2
• Molecular Mass: 233.0228
• Monoisotopic Mass: 231.95958742
• SMILES: n1c(c(cc(c1)[N+](=O)[O-])Br)NN
• Canonical SMILES: NNc1ncc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C5H5BrN4O2/c6-4-1-3(10(11)12)2-8-5(4)9-7/h1-2H,7H2,(H,8,9)
• InChIKey: FGRGIVXZHDLCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydrazinyl-5-nitropyridine
• IUPAC Traditional name: 3-bromo-2-hydrazinyl-5-nitropyridine
• Synonyms: 3-Bromo-2-hydrazino-5-nitropyridine 98%

Database IDs

• CAS Number: 15862-38-1
• MDL Number: MFCD01117228
• PubChem SID: 162040431
• PubChem CID: 3115084

CALCULATED PROPERTIES

• Acid pKa: 16.773392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4460721
• LogD (pH = 7.4): 1.4493375
• Log P: 1.4504104
• Molar Refractivity: 48.8688 cm^3
• Polarizability: 17.033588 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant