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

• ChemBase ID: 803165
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: o1nc(nc1C=O)c1cc(ccc1)C
• Canonical SMILES: O=Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C10H8N2O2/c1-7-3-2-4-8(5-7)10-11-9(6-13)14-12-10/h2-6H,1H3
• InChIKey: WYHHOUGJFGCXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1382647
• LogD (pH = 7.4): 3.1382647
• Log P: 3.1382647
• Molar Refractivity: 63.1744 cm^3
• Polarizability: 19.394428 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%