5-(3-iodopropyl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 256873
• Molecular Formular: C6H9IN2O
• Molecular Mass: 252.05293
• Monoisotopic Mass: 251.97596092
• SMILES: n1c(noc1CCCI)C
• Canonical SMILES: Cc1nc(on1)CCCI
• InChI: InChI=1S/C6H9IN2O/c1-5-8-6(10-9-5)3-2-4-7/h2-4H2,1H3
• InChIKey: JIEACCQPIYPMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-iodopropyl)-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3-iodopropyl)-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-(3-iodopropyl)-3-methyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD19982323
• PubChem SID: 164312783
• PubChem CID: 54592440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.126821
• LogD (pH = 7.4): 2.1268215
• Log P: 2.1268215
• Molar Refractivity: 48.179 cm^3
• Polarizability: 17.921469 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%