3-bromo-5-ethyl-1,2,4-oxadiazole

• ChemBase ID: 309474
• Molecular Formular: C4H5BrN2O
• Molecular Mass: 176.9993
• Monoisotopic Mass: 175.95852479
• SMILES: n1c(noc1CC)Br
• Canonical SMILES: CCc1nc(no1)Br
• InChI: InChI=1S/C4H5BrN2O/c1-2-3-6-4(5)7-8-3/h2H2,1H3
• InChIKey: WBNVODTUMQHJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1256643-25-0
• MDL Number: MFCD18381922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5334753
• LogD (pH = 7.4): 1.5334753
• Log P: 1.5334753
• Molar Refractivity: 33.8392 cm^3
• Polarizability: 12.310006 Å^3
• Polar Surface Area: 38.92 Å^2