2-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline

• ChemBase ID: 123248
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: n1c(c2c(N)cccc2)onc1c1ccccc1
• Canonical SMILES: Nc1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H11N3O/c15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h1-9H,15H2
• InChIKey: BEKMTRPOJAKFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40077-67-6
• MDL Number: MFCD07658258
• PubChem SID: 162217601
• PubChem CID: 577836

CALCULATED PROPERTIES

• Acid pKa: 19.88507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4194405
• LogD (pH = 7.4): 3.4196038
• Log P: 3.419606
• Molar Refractivity: 91.8872 cm^3
• Polarizability: 27.152775 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true