3-(bromomethyl)-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 310030
• Molecular Formular: C6H9BrN2O
• Molecular Mass: 205.05246
• Monoisotopic Mass: 203.98982492
• SMILES: n1c(onc1CBr)C(C)C
• Canonical SMILES: BrCc1noc(n1)C(C)C
• InChI: InChI=1S/C6H9BrN2O/c1-4(2)6-8-5(3-7)9-10-6/h4H,3H2,1-2H3
• InChIKey: MIBHNBZCYPLNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22422035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3722892
• LogD (pH = 7.4): 2.3722894
• Log P: 2.3722894
• Molar Refractivity: 42.6773 cm^3
• Polarizability: 15.668212 Å^3
• Polar Surface Area: 38.92 Å^2