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

• ChemBase ID: 803271
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: o1c(nnc1c1ccc(cc1)OC)C=O
• Canonical SMILES: COc1ccc(cc1)c1nnc(o1)C=O
• InChI: InChI=1S/C10H8N2O3/c1-14-8-4-2-7(3-5-8)10-12-11-9(6-13)15-10/h2-6H,1H3
• InChIKey: LUSHGLMOYKVWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2005246
• LogD (pH = 7.4): 1.2005246
• Log P: 1.2005246
• Molar Refractivity: 64.5964 cm^3
• Polarizability: 20.173882 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%