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

• ChemBase ID: 309988
• Molecular Formular: C3H3BrN2O
• Molecular Mass: 162.97272
• Monoisotopic Mass: 161.94287473
• SMILES: n1c(noc1)CBr
• Canonical SMILES: BrCc1nocn1
• InChI: InChI=1S/C3H3BrN2O/c4-1-3-5-2-7-6-3/h2H,1H2
• InChIKey: CYGWLSOUOSBTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22422032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94879156
• LogD (pH = 7.4): 0.94879156
• Log P: 0.94879156
• Molar Refractivity: 29.0352 cm^3
• Polarizability: 10.436899 Å^3
• Polar Surface Area: 38.92 Å^2