3-methyl-1,2,4-oxadiazole-5-carbaldehyde

• ChemBase ID: 803152
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: o1nc(nc1C=O)C
• Canonical SMILES: Cc1nc(on1)C=O
• InChI: InChI=1S/C4H4N2O2/c1-3-5-4(2-7)8-6-3/h2H,1H3
• InChIKey: VGAOANULFATMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,4-oxadiazole-5-carbaldehyde
• IUPAC Traditional name: 3-methyl-1,2,4-oxadiazole-5-carbaldehyde
• Synonyms: 3-METHYL-1,2,4-OXADIAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 944906-02-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7951182
• LogD (pH = 7.4): 0.7951182
• Log P: 0.7951182
• Molar Refractivity: 27.3465 cm^3
• Polarizability: 9.277208 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%