2-(4-nitropyridin-2-yl)acetonitrile

• ChemBase ID: 807178
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: C(C#N)c1nccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(CC#N)ncc1
• InChI: InChI=1S/C7H5N3O2/c8-3-1-6-5-7(10(11)12)2-4-9-6/h2,4-5H,1H2
• InChIKey: YQIATTSDMWAKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitropyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-nitropyridin-2-yl)acetonitrile
• Synonyms: (4-NITRO-PYRIDIN-2-YL)-ACETONITRILE

Database IDs

• CAS Number: 415912-71-9

CALCULATED PROPERTIES

• Acid pKa: 10.751431
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77710086
• LogD (pH = 7.4): 0.7769119
• Log P: 0.77710503
• Molar Refractivity: 40.1365 cm^3
• Polarizability: 14.9015875 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%