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

• ChemBase ID: 116022
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1(nc(no1)C)c1oc2c(c1)cccc2
• Canonical SMILES: Cc1noc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C11H8N2O2/c1-7-12-11(15-13-7)10-6-8-4-2-3-5-9(8)14-10/h2-6H,1H3
• InChIKey: YGUKAROQNOFYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091807
• PubChem SID: 162101432
• PubChem CID: 52903730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5078726
• LogD (pH = 7.4): 2.5078728
• Log P: 2.5078728
• Molar Refractivity: 65.1187 cm^3
• Polarizability: 21.87758 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.035

Product Information

• Purity: 95+%