ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate

C18H17N2O5+ — CID 853068

IUPACethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc[n+](CCON2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H17N2O5/c1-2-24-18(23)13-6-5-9-19(12-13)10-11-25-20-16(21)14-7-3-4-8-15(14)17(20)22/h3-9,12H,2,10-11H2,1H3/q+1
InChIKeyOZKDQCPMIBDDCX-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.38
Rot. Bonds6

About ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate

ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate (PubChem CID 853068) has the molecular formula C18H17N2O5+ and a molecular weight of 341.34 g/mol. Its IUPAC name is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate
PubChem CID853068
Molecular FormulaC18H17N2O5+
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1ccc[n+](CCON2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H17N2O5/c1-2-24-18(23)13-6-5-9-19(12-13)10-11-25-20-16(21)14-7-3-4-8-15(14)17(20)22/h3-9,12H,2,10-11H2,1H3/q+1
InChIKeyOZKDQCPMIBDDCX-UHFFFAOYSA-N
XLogP1.38
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
(3R)-1'-(1-pyridin-3-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662503
3-(Ethoxycarbonyl)-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
CID 2841371
Nicotinic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 655828
(1,3-Dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate
CID 9106946
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2416067
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-ethoxypyridine-3-carboxylate
CID 2395269
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 57399709
(1,3-Dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
Ethyl 1-benzylpyridin-1-ium-3-carboxylate
CID 83109
4-(1,3-Dioxoisoindolin-2-yl)butyl 2-(methylthio)nicotinate
CID 2097790
2-(1,3-Dioxoisoindol-2-yl)ethyl pyridine-2-carboxylate
CID 4273362

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate (CID 853068) is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate is CCOC(=O)c1ccc[n+](CCON2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate?
The InChIKey is OZKDQCPMIBDDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O5/c1-2-24-18(23)13-6-5-9-19(12-13)10-11-25-20-16(21)14-7-3-4-8-15(14)17(20)22/h3-9,12H,2,10-11H2,1H3/q+1.
What are the key properties of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate?
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate has a molecular weight of 341.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 853068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).