4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde

• ChemBase ID: 101330
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(onc1C)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C10H8N2O2/c1-7-11-10(14-12-7)9-4-2-8(6-13)3-5-9/h2-6H,1H3
• InChIKey: AEMXYVCSLPLJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876316-27-7
• MDL Number: MFCD09025865
• PubChem SID: 162088851
• PubChem CID: 18525855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.064744
• LogD (pH = 7.4): 2.0647445
• Log P: 2.0647445
• Molar Refractivity: 62.9841 cm^3
• Polarizability: 19.379944 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%