ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride

C9H12ClNO3 — CID 15013823

IUPACethyl 3-methoxypyridin-1-ium-1-carboxylate chloride
SMILESCCOC(=O)[n+]1cccc(OC)c1.[Cl-]
InChIInChI=1S/C9H12NO3.ClH/c1-3-13-9(11)10-6-4-5-8(7-10)12-2;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyCVLLNUKZFHWWGU-UHFFFAOYSA-M
MW217.65 g/mol
LogP-2.01
Rot. Bonds2

About ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride

ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride (PubChem CID 15013823) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride.

Molecular Properties

Compound Nameethyl 3-methoxypyridin-1-ium-1-carboxylate chloride
PubChem CID15013823
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Nameethyl 3-methoxypyridin-1-ium-1-carboxylate chloride
SMILESCCOC(=O)[n+]1cccc(OC)c1.[Cl-]
InChIInChI=1S/C9H12NO3.ClH/c1-3-13-9(11)10-6-4-5-8(7-10)12-2;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyCVLLNUKZFHWWGU-UHFFFAOYSA-M
XLogP-2.01
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-ethyl-3-methoxypyridin-1-ium
CID 23336886
3-methoxypyridin-1-ium-1-amine
CID 3828755
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride?
The IUPAC name of ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride (CID 15013823) is ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride.
What is the SMILES notation for ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride?
The canonical SMILES for ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride is CCOC(=O)[n+]1cccc(OC)c1.[Cl-].
What is the InChIKey of ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride?
The InChIKey is CVLLNUKZFHWWGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12NO3.ClH/c1-3-13-9(11)10-6-4-5-8(7-10)12-2;/h4-7H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride?
ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride has a molecular weight of 217.65 g/mol, XLogP of -2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride is sourced from PubChem (CID 15013823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).