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

• ChemBase ID: 121667
• Molecular Formular: C14H10ClN3O
• Molecular Mass: 271.7017
• Monoisotopic Mass: 271.05123964
• SMILES: n1c(noc1c1cc(N)ccc1)c1c(Cl)cccc1
• Canonical SMILES: Nc1cccc(c1)c1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C14H10ClN3O/c15-12-7-2-1-6-11(12)13-17-14(19-18-13)9-4-3-5-10(16)8-9/h1-8H,16H2
• InChIKey: ONGIZTIVKDXDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216020
• PubChem CID: 4914566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9825017
• LogD (pH = 7.4): 3.9837778
• Log P: 3.983794
• Molar Refractivity: 96.692 cm^3
• Polarizability: 29.014277 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true