ethyl 3-chloropyridin-1-ium-1-carboxylate

C8H9ClNO2+ — CID 15013822

IUPACethyl 3-chloropyridin-1-ium-1-carboxylate
SMILESCCOC(=O)[n+]1cccc(Cl)c1
InChIInChI=1S/C8H9ClNO2/c1-2-12-8(11)10-5-3-4-7(9)6-10/h3-6H,2H2,1H3/q+1
InChIKeyNZONVAHGFSNXMF-UHFFFAOYSA-N
MW186.62 g/mol
LogP1.63
Rot. Bonds1

About ethyl 3-chloropyridin-1-ium-1-carboxylate

ethyl 3-chloropyridin-1-ium-1-carboxylate (PubChem CID 15013822) has the molecular formula C8H9ClNO2+ and a molecular weight of 186.62 g/mol. Its IUPAC name is ethyl 3-chloropyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloropyridin-1-ium-1-carboxylate
PubChem CID15013822
Molecular FormulaC8H9ClNO2+
Molecular Weight186.62 g/mol
Exact Mass186.03
IUPAC Nameethyl 3-chloropyridin-1-ium-1-carboxylate
SMILESCCOC(=O)[n+]1cccc(Cl)c1
InChIInChI=1S/C8H9ClNO2/c1-2-12-8(11)10-5-3-4-7(9)6-10/h3-6H,2H2,1H3/q+1
InChIKeyNZONVAHGFSNXMF-UHFFFAOYSA-N
XLogP1.63
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.62
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloropyridin-1-ium-1-carboxylate?
The IUPAC name of ethyl 3-chloropyridin-1-ium-1-carboxylate (CID 15013822) is ethyl 3-chloropyridin-1-ium-1-carboxylate.
What is the SMILES notation for ethyl 3-chloropyridin-1-ium-1-carboxylate?
The canonical SMILES for ethyl 3-chloropyridin-1-ium-1-carboxylate is CCOC(=O)[n+]1cccc(Cl)c1.
What is the InChIKey of ethyl 3-chloropyridin-1-ium-1-carboxylate?
The InChIKey is NZONVAHGFSNXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClNO2/c1-2-12-8(11)10-5-3-4-7(9)6-10/h3-6H,2H2,1H3/q+1.
What are the key properties of ethyl 3-chloropyridin-1-ium-1-carboxylate?
ethyl 3-chloropyridin-1-ium-1-carboxylate has a molecular weight of 186.62 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloropyridin-1-ium-1-carboxylate is sourced from PubChem (CID 15013822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).