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

• ChemBase ID: 803261
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: o1c(nnc1C)C=O
• Canonical SMILES: Cc1nnc(o1)C=O
• InChI: InChI=1S/C4H4N2O2/c1-3-5-6-4(2-7)8-3/h2H,1H3
• InChIKey: YRJNUIQFTSGXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 164024-09-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5435097
• LogD (pH = 7.4): -0.5435097
• Log P: -0.5435097
• Molar Refractivity: 27.4723 cm^3
• Polarizability: 9.277399 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%