ethyl 4-chloro-6-nitroquinoline-3-carboxylate

• ChemBase ID: 796821
• Molecular Formular: C12H9ClN2O4
• Molecular Mass: 280.66386
• Monoisotopic Mass: 280.02508446
• SMILES: c1cc2c(cc1[N+](=O)[O-])c(c(cn2)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C12H9ClN2O4/c1-2-19-12(16)9-6-14-10-4-3-7(15(17)18)5-8(10)11(9)13/h3-6H,2H2,1H3
• InChIKey: UYLBXSAYGSUOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6-nitroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6-nitroquinoline-3-carboxylate
• Synonyms: Ethyl 4-chloro-6-nitroquinoline-3-carboxylate

Database IDs

• CAS Number: 103514-54-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0351999
• LogD (pH = 7.4): 3.0352142
• Log P: 3.0352142
• Molar Refractivity: 67.8785 cm^3
• Polarizability: 27.029915 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%