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

• ChemBase ID: 59228
• Molecular Formular: C5H7BrN2O
• Molecular Mass: 191.02588
• Monoisotopic Mass: 189.97417485
• SMILES: o1c(nc(n1)Br)C(C)C
• Canonical SMILES: CC(c1onc(n1)Br)C
• InChI: InChI=1S/C5H7BrN2O/c1-3(2)4-7-5(6)8-9-4/h3H,1-2H3
• InChIKey: WIDCHCHGUKABLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121562-07-0
• MDL Number: MFCD17078865
• PubChem SID: 162063991
• PubChem CID: 5323963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0764616
• LogD (pH = 7.4): 2.0764616
• Log P: 2.0764616
• Molar Refractivity: 38.4137 cm^3
• Polarizability: 14.08044 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false