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

• ChemBase ID: 309282
• Molecular Formular: C5H7BrN2O
• Molecular Mass: 191.02588
• Monoisotopic Mass: 189.97417485
• SMILES: n1c(noc1CCC)Br
• Canonical SMILES: CCCc1nc(no1)Br
• InChI: InChI=1S/C5H7BrN2O/c1-2-3-4-7-5(6)8-9-4/h2-3H2,1H3
• InChIKey: VEFOSXNCDRYUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1256643-63-6
• MDL Number: MFCD18381910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9780439
• LogD (pH = 7.4): 1.9780439
• Log P: 1.9780439
• Molar Refractivity: 38.4402 cm^3
• Polarizability: 14.080623 Å^3
• Polar Surface Area: 38.92 Å^2