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

• ChemBase ID: 54782
• Molecular Formular: C15H13ClN2O5
• Molecular Mass: 336.72712
• Monoisotopic Mass: 336.05129921
• SMILES: c1(c(=O)c2c(n(c1)C1CC1)cc(c([N+](=O)[O-])c2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H13ClN2O5/c1-2-23-15(20)10-7-17(8-3-4-8)12-6-11(16)13(18(21)22)5-9(12)14(10)19/h5-8H,2-4H2,1H3
• InChIKey: OKTIGDGVVZJJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127625-17-6
• MDL Number: MFCD01088707
• PubChem SID: 162059545
• PubChem CID: 1505517

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1187341
• LogD (pH = 7.4): 3.1187341
• Log P: 3.1187341
• Molar Refractivity: 84.1862 cm^3
• Polarizability: 31.08777 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false