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

C12H9ClFNO3 — CID 14519549

IUPACethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(F)c(Cl)c2c1=O
InChIInChI=1S/C12H9ClFNO3/c1-2-18-12(17)6-5-15-8-4-3-7(14)10(13)9(8)11(6)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyRWCOPHWIAGNGNC-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.50
Rot. Bonds2

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

ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 14519549) has the molecular formula C12H9ClFNO3 and a molecular weight of 269.66 g/mol. Its IUPAC name is ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID14519549
Molecular FormulaC12H9ClFNO3
Molecular Weight269.66 g/mol
Exact Mass269.03
IUPAC Nameethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(F)c(Cl)c2c1=O
InChIInChI=1S/C12H9ClFNO3/c1-2-18-12(17)6-5-15-8-4-3-7(14)10(13)9(8)11(6)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyRWCOPHWIAGNGNC-UHFFFAOYSA-N
XLogP2.50
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 2727486
ethyl 7,8-difluoro-1-oxo-4H-benzo[f][1,7]naphthyridine-2-carboxylate
CID 18523347
CID 89301109
CID 89301109
4-chloro-5-fluoro-1H-indole-3-carbonyl chloride
CID 139271421
ethyl 6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 134667746
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432
ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284659
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 104725011

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate (CID 14519549) is ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(F)c(Cl)c2c1=O.
What is the InChIKey of ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is RWCOPHWIAGNGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3/c1-2-18-12(17)6-5-15-8-4-3-7(14)10(13)9(8)11(6)16/h3-5H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 269.66 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 14519549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).