5-(5-bromofuran-2-yl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 116026
• Molecular Formular: C7H5BrN2O2
• Molecular Mass: 229.0308
• Monoisotopic Mass: 227.95343941
• SMILES: c1(nc(no1)C)c1oc(cc1)Br
• Canonical SMILES: Cc1noc(n1)c1ccc(o1)Br
• InChI: InChI=1S/C7H5BrN2O2/c1-4-9-7(12-10-4)5-2-3-6(8)11-5/h2-3H,1H3
• InChIKey: JKWYFVZEEMVBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091811
• PubChem SID: 162100980
• PubChem CID: 52903734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8523577
• LogD (pH = 7.4): 1.8523579
• Log P: 1.8523579
• Molar Refractivity: 56.1958 cm^3
• Polarizability: 17.477985 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.931

Product Information

• Purity: 95+%