ethyl 7-chloro-1-ethyl-6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 54805
• Molecular Formular: C14H13ClN2O5
• Molecular Mass: 324.71642
• Monoisotopic Mass: 324.05129921
• SMILES: c1(c(=O)c2c(n(c1)CC)cc(c([N+](=O)[O-])c2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H13ClN2O5/c1-3-16-7-9(14(19)22-4-2)13(18)8-5-12(17(20)21)10(15)6-11(8)16/h5-7H,3-4H2,1-2H3
• InChIKey: FDZUDEZZPLTYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-1-ethyl-6-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-1-ethyl-6-nitro-4-oxoquinoline-3-carboxylate
• Synonyms: Ethyl 7-chloro-1-ethyl-6-nitro-4-oxo-1,4-dihydro-3-quinolinecarboxylate; Ethyl 7-chloro-1,4-dihydro-1-ethyl-6-nitro-4-oxoquinoline-3-carboxylate

Database IDs

• CAS Number: 70186-33-3
• MDL Number: MFCD01090654
• PubChem SID: 162059568
• PubChem CID: 619952

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0099776
• LogD (pH = 7.4): 3.0099776
• Log P: 3.0099776
• Molar Refractivity: 81.7236 cm^3
• Polarizability: 29.97209 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false