ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

C13H12ClFN2O3 — CID 2781265

IUPACethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C13H12ClFN2O3/c1-3-17-6-8(13(19)20-4-2)10(18)7-5-9(15)11(14)16-12(7)17/h5-6H,3-4H2,1-2H3
InChIKeyVQRGWMZCXPPTBE-UHFFFAOYSA-N
MW298.70 g/mol
LogP2.39
Rot. Bonds3

About ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 2781265) has the molecular formula C13H12ClFN2O3 and a molecular weight of 298.70 g/mol. Its IUPAC name is ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID2781265
Molecular FormulaC13H12ClFN2O3
Molecular Weight298.70 g/mol
Exact Mass298.05
IUPAC Nameethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C13H12ClFN2O3/c1-3-17-6-8(13(19)20-4-2)10(18)7-5-9(15)11(14)16-12(7)17/h5-6H,3-4H2,1-2H3
InChIKeyVQRGWMZCXPPTBE-UHFFFAOYSA-N
XLogP2.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 2781265) is ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(CC)c2nc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is VQRGWMZCXPPTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3/c1-3-17-6-8(13(19)20-4-2)10(18)7-5-9(15)11(14)16-12(7)17/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 298.70 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 2781265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).