3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carbaldehyde

• ChemBase ID: 803171
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: o1nc(nc1C=O)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1noc(n1)C=O
• InChI: InChI=1S/C10H8N2O3/c1-14-8-5-3-2-4-7(8)10-11-9(6-13)15-12-10/h2-6H,1H3
• InChIKey: XDPJROVEYHSRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carbaldehyde
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carbaldehyde
• Synonyms: 3-(2-METHOXYPHENYL)-1,2,4-OXADIAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4423738
• LogD (pH = 7.4): 2.4423738
• Log P: 2.4423738
• Molar Refractivity: 64.5964 cm^3
• Polarizability: 20.179531 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%