2-(5-bromo-3-nitropyridin-2-yl)acetonitrile

• ChemBase ID: 807265
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: C(C#N)c1ncc(cc1[N+](=O)[O-])Br
• Canonical SMILES: N#CCc1ncc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H4BrN3O2/c8-5-3-7(11(12)13)6(1-2-9)10-4-5/h3-4H,1H2
• InChIKey: SSZYWDNZNWZMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-3-nitropyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-bromo-3-nitropyridin-2-yl)acetonitrile
• Synonyms: (5-BROMO-3-NITRO-PYRIDIN-2-YL)-ACETONITRILE

CALCULATED PROPERTIES

• Acid pKa: 9.271746
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5457844
• LogD (pH = 7.4): 1.5400672
• Log P: 1.5458577
• Molar Refractivity: 47.7593 cm^3
• Polarizability: 17.950922 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%