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

• ChemBase ID: 88817
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c(oc(n1)c1ccc(cc1)C=O)CCC
• Canonical SMILES: CCCc1nnc(o1)c1ccc(cc1)C=O
• InChI: InChI=1S/C12H12N2O2/c1-2-3-11-13-14-12(16-11)10-6-4-9(8-15)5-7-10/h4-8H,2-3H2,1H3
• InChIKey: IWWDYPJUMXRUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-propyl-1,3,4-oxadiazol-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(5-propyl-1,3,4-oxadiazol-2-yl)benzaldehyde
• Synonyms: 2-(4-Formylphenyl)-5-propyl-1,3,4-oxadiazole; 4-(5-Propyl-1,3,4-oxadiazol-2-yl)benzaldehyde

Database IDs

• MDL Number: MFCD19104825
• PubChem SID: 162075721
• PubChem CID: 71299538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9601272
• LogD (pH = 7.4): 1.9601274
• Log P: 1.9601274
• Molar Refractivity: 72.3378 cm^3
• Polarizability: 23.056871 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon