ethyl 6-chloro-5-nitropyridine-2-carboxylate

• ChemBase ID: 801864
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: n1c(ccc(c1Cl)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1Cl)C(=O)OCC
• InChI: InChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-3-4-6(11(13)14)7(9)10-5/h3-4H,2H2,1H3
• InChIKey: OECGSTQDGXQUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-5-nitropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-5-nitropyridine-2-carboxylate
• Synonyms: ETHYL 6-CHLORO-5-NITROPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0659146
• LogD (pH = 7.4): 2.0659146
• Log P: 2.0659146
• Molar Refractivity: 52.4896 cm^3
• Polarizability: 19.764791 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%