ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate

C8H8ClNO3 — CID 134122594

IUPACethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc[n+]([O-])c(Cl)c1
InChIInChI=1S/C8H8ClNO3/c1-2-13-8(11)6-3-4-10(12)7(9)5-6/h3-5H,2H2,1H3
InChIKeyGVCRRPVFQUSSBM-UHFFFAOYSA-N
MW201.61 g/mol
LogP1.15
Rot. Bonds2

About ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate

ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 134122594) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate
PubChem CID134122594
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Nameethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc[n+]([O-])c(Cl)c1
InChIInChI=1S/C8H8ClNO3/c1-2-13-8(11)6-3-4-10(12)7(9)5-6/h3-5H,2H2,1H3
InChIKeyGVCRRPVFQUSSBM-UHFFFAOYSA-N
XLogP1.15
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate
CID 11252660
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 3,4,5-trichlorobenzoate
CID 14692896
pentachloro-(4-ethoxycarbonylpyridin-1-ium-1-yl)oxyantimony(1-)
CID 134096240
ethyl 1-trimethylsilylpyridin-1-ium-4-carboxylate;hydrochloride
CID 126957330
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
ethyl 5-chloro-2-methyl-1-oxidopyridin-1-ium-3-carboxylate
CID 68864703
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate
CID 135467733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate (CID 134122594) is ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate is CCOC(=O)c1cc[n+]([O-])c(Cl)c1.
What is the InChIKey of ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is GVCRRPVFQUSSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c1-2-13-8(11)6-3-4-10(12)7(9)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate?
ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 201.61 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 134122594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).