2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

C11H15NO5 — CID 70451360

IUPAC2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(CO)(O3)C2C(=O)N1CCO
InChIInChI=1S/C11H15NO5/c13-4-3-12-9(15)7-6-1-2-11(5-14,17-6)8(7)10(12)16/h6-8,13-14H,1-5H2
InChIKeyAZKDGDCWQYAYIR-UHFFFAOYSA-N
MW241.24 g/mol
LogP-1.50
Rot. Bonds3

About 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 70451360) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID70451360
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(CO)(O3)C2C(=O)N1CCO
InChIInChI=1S/C11H15NO5/c13-4-3-12-9(15)7-6-1-2-11(5-14,17-6)8(7)10(12)16/h6-8,13-14H,1-5H2
InChIKeyAZKDGDCWQYAYIR-UHFFFAOYSA-N
XLogP-1.50
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 70451360) is 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is O=C1C2C3CCC(CO)(O3)C2C(=O)N1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is AZKDGDCWQYAYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c13-4-3-12-9(15)7-6-1-2-11(5-14,17-6)8(7)10(12)16/h6-8,13-14H,1-5H2.
What are the key properties of 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 241.24 g/mol, XLogP of -1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 70451360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).