3-(3-cyanophenyl)-1,2,4-oxadiazole-5-carboxylic acid

• ChemBase ID: 803176
• Molecular Formular: C10H5N3O3
• Molecular Mass: 215.165
• Monoisotopic Mass: 215.03309104
• SMILES: o1nc(nc1C(=O)O)c1cc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1noc(n1)C(=O)O
• InChI: InChI=1S/C10H5N3O3/c11-5-6-2-1-3-7(4-6)8-12-9(10(14)15)16-13-8/h1-4H,(H,14,15)
• InChIKey: KFMNLUVTRNRBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyanophenyl)-1,2,4-oxadiazole-5-carboxylic acid
• IUPAC Traditional name: 3-(3-cyanophenyl)-1,2,4-oxadiazole-5-carboxylic acid
• Synonyms: 3-(3-CYANOPHENYL)-1,2,4-OXADIAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.51993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.91629255
• LogD (pH = 7.4): -1.6001188
• Log P: 1.9690806
• Molar Refractivity: 64.5402 cm^3
• Polarizability: 19.977175 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%