5-(2-bromo-5-methoxyphenyl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 116024
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: c1(nc(no1)C)c1c(ccc(c1)OC)Br
• Canonical SMILES: COc1ccc(c(c1)c1onc(n1)C)Br
• InChI: InChI=1S/C10H9BrN2O2/c1-6-12-10(15-13-6)8-5-7(14-2)3-4-9(8)11/h3-5H,1-2H3
• InChIKey: QIMOOQJGKHOELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091809
• PubChem SID: 162101054
• PubChem CID: 52903732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9326406
• LogD (pH = 7.4): 2.9326408
• Log P: 2.9326408
• Molar Refractivity: 70.4861 cm^3
• Polarizability: 22.87472 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.859

Product Information

• Purity: 95+%