6-bromo-[1,2,5]oxadiazolo[3,4-b]pyridine

• ChemBase ID: 88244
• Molecular Formular: C5H2BrN3O
• Molecular Mass: 199.99288
• Monoisotopic Mass: 198.9381237
• SMILES: Brc1cc2nonc2nc1
• Canonical SMILES: Brc1cc2nonc2nc1
• InChI: InChI=1S/C5H2BrN3O/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H
• InChIKey: QXKXHPFMLXFTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,2,5]oxadiazolo[3,4-b]pyridine
• IUPAC Traditional name: 6-bromo-[1,2,5]oxadiazolo[3,4-b]pyridine
• Synonyms: 6-Bromo[1,2,5]oxadiazolo[3,4-b]pyridine

Database IDs

• PubChem SID: 162104637
• PubChem CID: 44119517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1993532
• LogD (pH = 7.4): 1.1993532
• Log P: 1.1993532
• Molar Refractivity: 39.1735 cm^3
• Polarizability: 14.48397 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant