3-bromo-5-tert-butyl-1,2,4-oxadiazole

• ChemBase ID: 309296
• Molecular Formular: C6H9BrN2O
• Molecular Mass: 205.05246
• Monoisotopic Mass: 203.98982492
• SMILES: n1c(onc1Br)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)Br)(C)C
• InChI: InChI=1S/C6H9BrN2O/c1-6(2,3)4-8-5(7)9-10-4/h1-3H3
• InChIKey: LEFVEWIUWCRZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-tert-butyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-bromo-5-tert-butyl-1,2,4-oxadiazole
• Synonyms: 3-bromo-5-tert-butyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6324759
• LogD (pH = 7.4): 2.6324759
• Log P: 2.6324759
• Molar Refractivity: 42.9147 cm^3
• Polarizability: 15.862848 Å^3
• Polar Surface Area: 38.92 Å^2