ethyl 8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 795978
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: c1c(c2c(cc1)c(=O)c(c[nH]2)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1[nH]cc(c2=O)C(=O)OCC
• InChI: InChI=1S/C12H10N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15)
• InChIKey: ZTAWASGMGQOLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
• Synonyms: ethyl 8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate

Database IDs

• CAS Number: 94110-86-8

CALCULATED PROPERTIES

• Acid pKa: 5.2110686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7842711
• LogD (pH = 7.4): 0.9608778
• Log P: 2.2131925
• Molar Refractivity: 66.9312 cm^3
• Polarizability: 24.348423 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%