2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione

C13H15N2O3+ — CID 3462694

IUPAC2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[NH+]1CCOCC1
InChIInChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)13(17)15(12)9-14-5-7-18-8-6-14/h1-4H,5-9H2/p+1
InChIKeyWYOAWPIAOVAVTO-UHFFFAOYSA-O
MW247.27 g/mol
LogP-0.84
Rot. Bonds2

About 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione

2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione (PubChem CID 3462694) has the molecular formula C13H15N2O3+ and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione
PubChem CID3462694
Molecular FormulaC13H15N2O3+
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[NH+]1CCOCC1
InChIInChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)13(17)15(12)9-14-5-7-18-8-6-14/h1-4H,5-9H2/p+1
InChIKeyWYOAWPIAOVAVTO-UHFFFAOYSA-O
XLogP-0.84
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
1-benzyl-3-(morpholin-4-ium-4-ylmethyl)imidazolidine-2,4,5-trione
CID 7911108
2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]isoindole-1,3-dione
CID 6922378
2-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
CID 99693408
1-(morpholin-4-ium-4-ylmethyl)-3-pyridin-3-yliminoindol-2-one
CID 3491852
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
5,5-dibenzyl-3-(morpholin-4-ium-4-ylmethyl)imidazolidine-2,4-dione
CID 2672005
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 7090688
2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione (CID 3462694) is 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[NH+]1CCOCC1.
What is the InChIKey of 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione?
The InChIKey is WYOAWPIAOVAVTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)13(17)15(12)9-14-5-7-18-8-6-14/h1-4H,5-9H2/p+1.
What are the key properties of 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione?
2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione has a molecular weight of 247.27 g/mol, XLogP of -0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 3462694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).