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

• ChemBase ID: 293022
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: CCOC(=O)Cc1ncc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)Cc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-2-15-9(12)5-7-3-4-8(6-10-7)11(13)14/h3-4,6H,2,5H2,1H3
• InChIKey: PPNKDSUNRAYOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-nitropyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-nitropyridin-2-yl)acetate
• Synonyms: Ethyl 2-(5-nitropyridin-2-yl)acetate

Database IDs

• CAS Number: 174890-57-4
• PubChem SID: 180678553
• PubChem CID: 18670679

CALCULATED PROPERTIES

• Acid pKa: 19.86114
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.221858
• LogD (pH = 7.4): 1.2218581
• Log P: 1.2218583
• Molar Refractivity: 50.6749 cm^3
• Polarizability: 19.535622 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%