3-(bromomethyl)-5-methyl-1,2,4-oxadiazole

• ChemBase ID: 310003
• Molecular Formular: C4H5BrN2O
• Molecular Mass: 176.9993
• Monoisotopic Mass: 175.95852479
• SMILES: n1c(noc1C)CBr
• Canonical SMILES: BrCc1noc(n1)C
• InChI: InChI=1S/C4H5BrN2O/c1-3-6-4(2-5)7-8-3/h2H2,1H3
• InChIKey: NNNHJUIJOCYFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-5-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(bromomethyl)-5-methyl-1,2,4-oxadiazole
• Synonyms: 3-(bromomethyl)-5-methyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 959406-40-7
• MDL Number: MFCD16250353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1866579
• LogD (pH = 7.4): 1.1866579
• Log P: 1.1866579
• Molar Refractivity: 33.4759 cm^3
• Polarizability: 12.123414 Å^3
• Polar Surface Area: 38.92 Å^2