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

• ChemBase ID: 803277
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: o1c(nnc1c1cc(ccc1)C)C=O
• Canonical SMILES: O=Cc1nnc(o1)c1cccc(c1)C
• InChI: InChI=1S/C10H8N2O2/c1-7-3-2-4-8(5-7)10-12-11-9(6-13)14-10/h2-6H,1H3
• InChIKey: MRCKUZPYPGYLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8716172
• LogD (pH = 7.4): 1.8716172
• Log P: 1.8716172
• Molar Refractivity: 63.1744 cm^3
• Polarizability: 19.396059 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%