5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H18ClN2O3+ — CID 4100090

IUPAC5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1C[NH+]1CCOCC1
InChIInChI=1S/C13H17ClN2O3/c14-9-1-2-10-11(7-9)13(18)16(12(10)17)8-15-3-5-19-6-4-15/h1,10-11H,2-8H2/p+1
InChIKeyXSLMXEDNTFIBIC-UHFFFAOYSA-O
MW285.75 g/mol
LogP-0.62
Rot. Bonds2

About 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4100090) has the molecular formula C13H18ClN2O3+ and a molecular weight of 285.75 g/mol. Its IUPAC name is 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID4100090
Molecular FormulaC13H18ClN2O3+
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1C[NH+]1CCOCC1
InChIInChI=1S/C13H17ClN2O3/c14-9-1-2-10-11(7-9)13(18)16(12(10)17)8-15-3-5-19-6-4-15/h1,10-11H,2-8H2/p+1
InChIKeyXSLMXEDNTFIBIC-UHFFFAOYSA-O
XLogP-0.62
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4100090) is 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=C(Cl)CC2C(=O)N1C[NH+]1CCOCC1.
What is the InChIKey of 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XSLMXEDNTFIBIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17ClN2O3/c14-9-1-2-10-11(7-9)13(18)16(12(10)17)8-15-3-5-19-6-4-15/h1,10-11H,2-8H2/p+1.
What are the key properties of 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 285.75 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4100090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).