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

• ChemBase ID: 803303
• Molecular Formular: C10H5N3O3
• Molecular Mass: 215.165
• Monoisotopic Mass: 215.03309104
• SMILES: o1c(nnc1c1ccc(cc1)C#N)C(=O)O
• Canonical SMILES: N#Cc1ccc(cc1)c1nnc(o1)C(=O)O
• InChI: InChI=1S/C10H5N3O3/c11-5-6-1-3-7(4-2-6)8-12-13-9(16-8)10(14)15/h1-4H,(H,14,15)
• InChIKey: QKAYOAKBVQCNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5900853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9463105
• LogD (pH = 7.4): -2.636603
• Log P: 0.8706798
• Molar Refractivity: 64.5402 cm^3
• Polarizability: 19.978348 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%