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

• ChemBase ID: 291888
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: COC(=O)Cc1ncc(cc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)Cc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c1-14-8(11)4-6-2-3-7(5-9-6)10(12)13/h2-3,5H,4H2,1H3
• InChIKey: HWAYALCUMDVEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 292600-22-7
• PubChem SID: 180677419
• PubChem CID: 51341867

CALCULATED PROPERTIES

• Acid pKa: 19.86134
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86505
• LogD (pH = 7.4): 0.86505026
• Log P: 0.86505026
• Molar Refractivity: 45.9263 cm^3
• Polarizability: 17.71869 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%