2-methyl-2-(5-nitropyridin-2-yl)propanenitrile

• ChemBase ID: 290829
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: CC(c1ncc([N+](=O)[O-])cc1)(C)C#N
• Canonical SMILES: N#CC(c1ccc(cn1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C9H9N3O2/c1-9(2,6-10)8-4-3-7(5-11-8)12(13)14/h3-5H,1-2H3
• InChIKey: WGTZNLRJXIIZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(5-nitropyridin-2-yl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(5-nitropyridin-2-yl)propanenitrile
• Synonyms: 2-Methyl-2-(5-nitropyridin-2-yl)propanenitrile

Database IDs

• CAS Number: 1256633-31-4
• PubChem SID: 180676360
• PubChem CID: 53217450

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8761055
• LogD (pH = 7.4): 1.8761057
• Log P: 1.8761057
• Molar Refractivity: 49.212 cm^3
• Polarizability: 18.547768 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%