3-(propan-2-yl)-1,2,4-oxadiazole-5-carbaldehyde

• ChemBase ID: 803154
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: o1nc(nc1C=O)C(C)C
• Canonical SMILES: O=Cc1onc(n1)C(C)C
• InChI: InChI=1S/C6H8N2O2/c1-4(2)6-7-5(3-9)10-8-6/h3-4H,1-2H3
• InChIKey: VVUHAYHZWVSEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1,2,4-oxadiazole-5-carbaldehyde
• IUPAC Traditional name: 3-isopropyl-1,2,4-oxadiazole-5-carbaldehyde
• Synonyms: 3-(PROPAN-2-YL)-1,2,4-OXADIAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 944906-05-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9807496
• LogD (pH = 7.4): 1.9807496
• Log P: 1.9807496
• Molar Refractivity: 36.5479 cm^3
• Polarizability: 12.889461 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%