4-(5-formyl-1,3,4-oxadiazol-2-yl)benzonitrile

• ChemBase ID: 803284
• Molecular Formular: C10H5N3O2
• Molecular Mass: 199.1656
• Monoisotopic Mass: 199.03817642
• SMILES: c1(ccc(cc1)c1oc(nn1)C=O)C#N
• Canonical SMILES: O=Cc1nnc(o1)c1ccc(cc1)C#N
• InChI: InChI=1S/C10H5N3O2/c11-5-7-1-3-8(4-2-7)10-13-12-9(6-14)15-10/h1-4,6H
• InChIKey: LYTMTTLOJQWGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-formyl-1,3,4-oxadiazol-2-yl)benzonitrile
• IUPAC Traditional name: 4-(5-formyl-1,3,4-oxadiazol-2-yl)benzonitrile
• Synonyms: 4-(5-FORMYL-1,3,4-OXADIAZOL-2-YL)BENZONITRILE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2142919
• LogD (pH = 7.4): 1.214292
• Log P: 1.214292
• Molar Refractivity: 63.8548 cm^3
• Polarizability: 19.485481 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%