1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid

C16H16NO4+ — CID 21490146

IUPAC1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid
SMILESCCc1ccc[n+](COC(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C16H15NO4/c1-2-12-9-6-10-17(14(12)15(18)19)11-21-16(20)13-7-4-3-5-8-13/h3-10H,2,11H2,1H3/p+1
InChIKeyIZNZTELRUFZSSG-UHFFFAOYSA-O
MW286.31 g/mol
LogP2.05
Rot. Bonds5

About 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid

1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid (PubChem CID 21490146) has the molecular formula C16H16NO4+ and a molecular weight of 286.31 g/mol. Its IUPAC name is 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid
PubChem CID21490146
Molecular FormulaC16H16NO4+
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid
SMILESCCc1ccc[n+](COC(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C16H15NO4/c1-2-12-9-6-10-17(14(12)15(18)19)11-21-16(20)13-7-4-3-5-8-13/h3-10H,2,11H2,1H3/p+1
InChIKeyIZNZTELRUFZSSG-UHFFFAOYSA-O
XLogP2.05
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

pyridin-1-ium-1-ylmethyl benzoate
CID 12602696
CID 158970570
CID 158970570
ethyl benzoate;phthalic acid
CID 159584831
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate
CID 118547258
(111C)butyl benzoate
CID 11994383
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
CID 174739089
CID 174739089
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
ethyl benzoate;sulfuryl dichloride
CID 159512060
benzoyloxymethyl(triethyl)azanium
CID 12602694

Frequently Asked Questions

What is the IUPAC name of 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid?
The IUPAC name of 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid (CID 21490146) is 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid is CCc1ccc[n+](COC(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid?
The InChIKey is IZNZTELRUFZSSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15NO4/c1-2-12-9-6-10-17(14(12)15(18)19)11-21-16(20)13-7-4-3-5-8-13/h3-10H,2,11H2,1H3/p+1.
What are the key properties of 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid?
1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 21490146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).