ethyl 4-chloro-8-nitroquinoline-3-carboxylate

• ChemBase ID: 795979
• Molecular Formular: C12H9ClN2O4
• Molecular Mass: 280.66386
• Monoisotopic Mass: 280.02508446
• SMILES: c1c(c2c(cc1)c(c(cn2)C(=O)OCC)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1ncc(c2Cl)C(=O)OCC
• InChI: InChI=1S/C12H9ClN2O4/c1-2-19-12(16)8-6-14-11-7(10(8)13)4-3-5-9(11)15(17)18/h3-6H,2H2,1H3
• InChIKey: UVMXISWKXFDSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-8-nitroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-8-nitroquinoline-3-carboxylate
• Synonyms: ethyl 4-chloro-8-nitroquinoline-3-carboxylate

Database IDs

• CAS Number: 131548-98-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0352142
• LogD (pH = 7.4): 3.0352142
• Log P: 3.0352142
• Molar Refractivity: 67.8785 cm^3
• Polarizability: 27.037231 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%