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

C14H20ClN2O3+ — CID 5044010

IUPAC5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1CC[NH+]1CCOCC1
InChIInChI=1S/C14H19ClN2O3/c15-10-1-2-11-12(9-10)14(19)17(13(11)18)4-3-16-5-7-20-8-6-16/h1,11-12H,2-9H2/p+1
InChIKeyZFVOIDZFVVBEQC-UHFFFAOYSA-O
MW299.78 g/mol
LogP-0.58
Rot. Bonds3

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

5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 5044010) has the molecular formula C14H20ClN2O3+ and a molecular weight of 299.78 g/mol. Its IUPAC name is 5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID5044010
Molecular FormulaC14H20ClN2O3+
Molecular Weight299.78 g/mol
Exact Mass299.12
IUPAC Name5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1CC[NH+]1CCOCC1
InChIInChI=1S/C14H19ClN2O3/c15-10-1-2-11-12(9-10)14(19)17(13(11)18)4-3-16-5-7-20-8-6-16/h1,11-12H,2-9H2/p+1
InChIKeyZFVOIDZFVVBEQC-UHFFFAOYSA-O
XLogP-0.58
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 5-0.58
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-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 5044010) is 5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=C(Cl)CC2C(=O)N1CC[NH+]1CCOCC1.
What is the InChIKey of 5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZFVOIDZFVVBEQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19ClN2O3/c15-10-1-2-11-12(9-10)14(19)17(13(11)18)4-3-16-5-7-20-8-6-16/h1,11-12H,2-9H2/p+1.
What are the key properties of 5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 299.78 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 5044010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).