ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate

C13H11ClN2O3 — CID 177496354

IUPACethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1ccc(Cl)c(-c2ccccn2)[n+]1[O-]
InChIInChI=1S/C13H11ClN2O3/c1-2-19-13(17)11-7-6-9(14)12(16(11)18)10-5-3-4-8-15-10/h3-8H,2H2,1H3
InChIKeyBEGFLBAXGPEJPW-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.21
Rot. Bonds3

About ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate

ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate (PubChem CID 177496354) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate
PubChem CID177496354
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Nameethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1ccc(Cl)c(-c2ccccn2)[n+]1[O-]
InChIInChI=1S/C13H11ClN2O3/c1-2-19-13(17)11-7-6-9(14)12(16(11)18)10-5-3-4-8-15-10/h3-8H,2H2,1H3
InChIKeyBEGFLBAXGPEJPW-UHFFFAOYSA-N
XLogP2.21
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.21
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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Related Compounds

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CID 601590
ethyl pyridine-2-carboxylate
CID 17307
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CID 12852038
ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate
CID 70471541
diethyl 2-pyridin-2-ylpyridine-3,4-dicarboxylate;ruthenium
CID 174651960
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 3,5-difluoro-2-pyridin-2-ylbenzoate
CID 56590056
ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736
ethyl 2-(3-pyridin-2-ylpyrazol-1-yl)acetate
CID 11729213
ethyl 4-pyridin-2-yl-3-(trifluoromethylsulfanyl)benzoate
CID 102236679

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate?
The IUPAC name of ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate (CID 177496354) is ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate is CCOC(=O)c1ccc(Cl)c(-c2ccccn2)[n+]1[O-].
What is the InChIKey of ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate?
The InChIKey is BEGFLBAXGPEJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-2-19-13(17)11-7-6-9(14)12(16(11)18)10-5-3-4-8-15-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate?
ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate has a molecular weight of 278.70 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 177496354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).