5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H17ClN2O4 — CID 2868949

IUPAC5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCOCC1
InChIInChI=1S/C14H17ClN2O4/c15-9-1-2-10-11(7-9)14(20)17(13(10)19)8-12(18)16-3-5-21-6-4-16/h1,10-11H,2-8H2
InChIKeyPLHCDBTUOCTQFG-UHFFFAOYSA-N
MW312.75 g/mol
LogP0.36
Rot. Bonds2

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

5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2868949) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2868949
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCOCC1
InChIInChI=1S/C14H17ClN2O4/c15-9-1-2-10-11(7-9)14(20)17(13(10)19)8-12(18)16-3-5-21-6-4-16/h1,10-11H,2-8H2
InChIKeyPLHCDBTUOCTQFG-UHFFFAOYSA-N
XLogP0.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2868949) is 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCOCC1.
What is the InChIKey of 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PLHCDBTUOCTQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-9-1-2-10-11(7-9)14(20)17(13(10)19)8-12(18)16-3-5-21-6-4-16/h1,10-11H,2-8H2.
What are the key properties of 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 312.75 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2868949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).