2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione

C16H15N2O3+ — CID 5163432

IUPAC2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione
SMILESCc1cc[n+](CCON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H15N2O3/c1-12-6-8-17(9-7-12)10-11-21-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10-11H2,1H3/q+1
InChIKeyYDVOJXQOHALCAF-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.51
Rot. Bonds4

About 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione

2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione (PubChem CID 5163432) has the molecular formula C16H15N2O3+ and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione
PubChem CID5163432
Molecular FormulaC16H15N2O3+
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione
SMILESCc1cc[n+](CCON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H15N2O3/c1-12-6-8-17(9-7-12)10-11-21-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10-11H2,1H3/q+1
InChIKeyYDVOJXQOHALCAF-UHFFFAOYSA-N
XLogP1.51
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide
CID 126957590
2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione
CID 67469414
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione
CID 168975357
2-[3-(propylamino)propoxy]isoindole-1,3-dione
CID 59259670
N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]ethanesulfonamide
CID 67455194
2-[2-(2-hydroxyphenyl)ethoxy]isoindole-1,3-dione
CID 175182772
2-aminooxyethanol;2-(2-hydroxyethoxy)isoindole-1,3-dione;hydrochloride
CID 158649274

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione (CID 5163432) is 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione is Cc1cc[n+](CCON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione?
The InChIKey is YDVOJXQOHALCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2O3/c1-12-6-8-17(9-7-12)10-11-21-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10-11H2,1H3/q+1.
What are the key properties of 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione?
2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione has a molecular weight of 283.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpyridin-1-ium-1-yl)ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 5163432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).