2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C10H13NO3 — CID 70288481

IUPAC2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC(O)N1C(=O)C2C=CCCC2C1=O
InChIInChI=1S/C10H13NO3/c1-6(12)11-9(13)7-4-2-3-5-8(7)10(11)14/h2,4,6-8,12H,3,5H2,1H3
InChIKeyHGRAXOWMWXYWHT-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.28
Rot. Bonds1

About 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 70288481) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID70288481
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC(O)N1C(=O)C2C=CCCC2C1=O
InChIInChI=1S/C10H13NO3/c1-6(12)11-9(13)7-4-2-3-5-8(7)10(11)14/h2,4,6-8,12H,3,5H2,1H3
InChIKeyHGRAXOWMWXYWHT-UHFFFAOYSA-N
XLogP0.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 70288481) is 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC(O)N1C(=O)C2C=CCCC2C1=O.
What is the InChIKey of 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HGRAXOWMWXYWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6(12)11-9(13)7-4-2-3-5-8(7)10(11)14/h2,4,6-8,12H,3,5H2,1H3.
What are the key properties of 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 70288481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).