2-(5-nitropyridin-2-yl)acetonitrile

• ChemBase ID: 248774
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [N+](=O)(c1cnc(CC#N)cc1)[O-]
• Canonical SMILES: N#CCc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2/c8-4-3-6-1-2-7(5-9-6)10(11)12/h1-2,5H,3H2
• InChIKey: PHCKNSBYAFTJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitropyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-nitropyridin-2-yl)acetonitrile
• Synonyms: 2-(5-nitropyridin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09033814
• PubChem SID: 164304684
• PubChem CID: 12014965

CALCULATED PROPERTIES

• Acid pKa: 11.600867
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7771031
• LogD (pH = 7.4): 0.77707773
• Log P: 0.77710503
• Molar Refractivity: 41.1407 cm^3
• Polarizability: 14.901602 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -0.01

Product Information

• Purity: 95%