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

• ChemBase ID: 78226
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: o1cnnc1c1c(cccc1)N
• Canonical SMILES: Nc1ccccc1c1nnco1
• InChI: InChI=1S/C8H7N3O/c9-7-4-2-1-3-6(7)8-11-10-5-12-8/h1-5H,9H2
• InChIKey: UXBNRVLITCYWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90004-05-0
• MDL Number: MFCD08443259
• PubChem SID: 162104408
• PubChem CID: 13409725

CALCULATED PROPERTIES

• Acid pKa: 19.947256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15041213
• LogD (pH = 7.4): 0.15052836
• Log P: 0.15052983
• Molar Refractivity: 56.7856 cm^3
• Polarizability: 16.85625 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true