ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate

C8H8ClNO3 — CID 11252660

IUPACethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)[n+]([O-])c1
InChIInChI=1S/C8H8ClNO3/c1-2-13-8(11)6-3-4-7(9)10(12)5-6/h3-5H,2H2,1H3
InChIKeyJULFNWVJVZWLHU-UHFFFAOYSA-N
MW201.61 g/mol
LogP1.15
Rot. Bonds2

About ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate

ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 11252660) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID11252660
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Nameethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)[n+]([O-])c1
InChIInChI=1S/C8H8ClNO3/c1-2-13-8(11)6-3-4-7(9)10(12)5-6/h3-5H,2H2,1H3
InChIKeyJULFNWVJVZWLHU-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 2-chloro-1-oxidopyridin-1-ium-4-carboxylate
CID 134122594
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate
CID 138973362
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 5-chloro-2-methyl-1-oxidopyridin-1-ium-3-carboxylate
CID 68864703

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate (CID 11252660) is ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate is CCOC(=O)c1ccc(Cl)[n+]([O-])c1.
What is the InChIKey of ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is JULFNWVJVZWLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c1-2-13-8(11)6-3-4-7(9)10(12)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate?
ethyl 6-chloro-1-oxidopyridin-1-ium-3-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 6-chloro-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 11252660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).