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

C13H10ClFN2O3 — CID 13135046

IUPACethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESC=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C13H10ClFN2O3/c1-3-17-6-8(13(19)20-4-2)10(18)7-5-9(15)11(14)16-12(7)17/h3,5-6H,1,4H2,2H3
InChIKeyFJFUBAJHHABZED-UHFFFAOYSA-N
MW296.69 g/mol
LogP2.47
Rot. Bonds3

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

ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 13135046) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID13135046
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Nameethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESC=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C13H10ClFN2O3/c1-3-17-6-8(13(19)20-4-2)10(18)7-5-9(15)11(14)16-12(7)17/h3,5-6H,1,4H2,2H3
InChIKeyFJFUBAJHHABZED-UHFFFAOYSA-N
XLogP2.47
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 52.47
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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Related Compounds

Ethyl 7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 5373687
Ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 1268243
Prop-2-enyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 3981051
Methyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 604668
7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 11055142
Ethyl 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 118457
2-(4-Chlorophenyl)-2-oxoethyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 3982734
Ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
CID 90683449
Ethyl 7-(3-amino-1-pyrrolidinyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 10403713
6-Chloro-1-ethyl-4-oxo-7-pyrrolidin-1-yl-1,8-naphthyridine-3-carboxylic acid
CID 12490554
1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-pyrrolidinyl)-1,8-naphthyridine-3-carboxylic acid
CID 13041139
1-Ethyl-1,4-dihydro-4-oxo-6-fluoro-7-amino-1,8-naphthyridine-3-carboxylic acid
CID 13506015

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 13135046) is ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is C=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is FJFUBAJHHABZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c1-3-17-6-8(13(19)20-4-2)10(18)7-5-9(15)11(14)16-12(7)17/h3,5-6H,1,4H2,2H3.
What are the key properties of ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 7-chloro-1-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 296.69 g/mol, XLogP of 2.47, 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-ethenyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 13135046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).