ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate

C12H9F3N2O3 — CID 54753454

IUPACethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate
SMILESCCOC(=O)c1cc2ccc[n+]([O-])c2nc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c1-2-20-11(18)8-6-7-4-3-5-17(19)10(7)16-9(8)12(13,14)15/h3-6H,2H2,1H3
InChIKeyXSWROAKWUJAHNO-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.06
Rot. Bonds2

About ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate

ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate (PubChem CID 54753454) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate
PubChem CID54753454
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Nameethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate
SMILESCCOC(=O)c1cc2ccc[n+]([O-])c2nc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c1-2-20-11(18)8-6-7-4-3-5-17(19)10(7)16-9(8)12(13,14)15/h3-6H,2H2,1H3
InChIKeyXSWROAKWUJAHNO-UHFFFAOYSA-N
XLogP2.06
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate?
The IUPAC name of ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate (CID 54753454) is ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate.
What is the SMILES notation for ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate?
The canonical SMILES for ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate is CCOC(=O)c1cc2ccc[n+]([O-])c2nc1C(F)(F)F.
What is the InChIKey of ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate?
The InChIKey is XSWROAKWUJAHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-2-20-11(18)8-6-7-4-3-5-17(19)10(7)16-9(8)12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate?
ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate is sourced from PubChem (CID 54753454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).