2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile

• ChemBase ID: 234341
• Molecular Formular: C10H6ClN3O
• Molecular Mass: 219.62714
• Monoisotopic Mass: 219.01993951
• SMILES: c1(nc(on1)CC#N)c1c(Cl)cccc1
• Canonical SMILES: N#CCc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H6ClN3O/c11-8-4-2-1-3-7(8)10-13-9(5-6-12)15-14-10/h1-4H,5H2
• InChIKey: UYXSPNGDHZUTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
• Synonyms: [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile

Database IDs

• MDL Number: MFCD06357330
• PubChem SID: 164290251
• PubChem CID: 2507682

CALCULATED PROPERTIES

• Acid pKa: 9.901324
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7378597
• LogD (pH = 7.4): 2.7365124
• Log P: 2.737877
• Molar Refractivity: 66.6541 cm^3
• Polarizability: 21.16262 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.481

Product Information

• Purity: 95%