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

• ChemBase ID: 60388
• Molecular Formular: C3H3BrN2O
• Molecular Mass: 162.97272
• Monoisotopic Mass: 161.94287473
• SMILES: n1c(noc1C)Br
• Canonical SMILES: Brc1noc(n1)C
• InChI: InChI=1S/C3H3BrN2O/c1-2-5-3(4)6-7-2/h1H3
• InChIKey: STAIGPZGPQPXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1228427-07-3
• MDL Number: MFCD18381907
• PubChem SID: 162026129
• PubChem CID: 51072234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.83293945
• LogD (pH = 7.4): 0.83293945
• Log P: 0.83293945
• Molar Refractivity: 29.2123 cm^3
• Polarizability: 10.555233 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false