ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate

C13H9FN2O3 — CID 2727486

IUPACethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(F)c(C#N)c2c1=O
InChIInChI=1S/C13H9FN2O3/c1-2-19-13(18)8-6-16-10-4-3-9(14)7(5-15)11(10)12(8)17/h3-4,6H,2H2,1H3,(H,16,17)
InChIKeyUZDURNYKWUYBOY-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.72
Rot. Bonds2

About ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate

ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 2727486) has the molecular formula C13H9FN2O3 and a molecular weight of 260.22 g/mol. Its IUPAC name is ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID2727486
Molecular FormulaC13H9FN2O3
Molecular Weight260.22 g/mol
Exact Mass260.06
IUPAC Nameethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(F)c(C#N)c2c1=O
InChIInChI=1S/C13H9FN2O3/c1-2-19-13(18)8-6-16-10-4-3-9(14)7(5-15)11(10)12(8)17/h3-4,6H,2H2,1H3,(H,16,17)
InChIKeyUZDURNYKWUYBOY-UHFFFAOYSA-N
XLogP1.72
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
ethyl 7,8-difluoro-1-oxo-4H-benzo[f][1,7]naphthyridine-2-carboxylate
CID 18523347
CID 89301109
CID 89301109
ethyl 2-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 3-cyano-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134641544
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
CID 133106172
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate (CID 2727486) is ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(F)c(C#N)c2c1=O.
What is the InChIKey of ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is UZDURNYKWUYBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3/c1-2-19-13(18)8-6-16-10-4-3-9(14)7(5-15)11(10)12(8)17/h3-4,6H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 260.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2727486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).