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

C11H13NO3 — CID 118678479

IUPAC4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2C(CC3CO3)CC=CC12
InChIInChI=1S/C11H13NO3/c13-10-8-3-1-2-6(4-7-5-15-7)9(8)11(14)12-10/h1,3,6-9H,2,4-5H2,(H,12,13,14)
InChIKeySEEAJCXYICJSAM-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.24
Rot. Bonds2

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

4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 118678479) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID118678479
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2C(CC3CO3)CC=CC12
InChIInChI=1S/C11H13NO3/c13-10-8-3-1-2-6(4-7-5-15-7)9(8)11(14)12-10/h1,3,6-9H,2,4-5H2,(H,12,13,14)
InChIKeySEEAJCXYICJSAM-UHFFFAOYSA-N
XLogP0.24
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.24
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(oxiran-2-ylmethyl)-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 4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 118678479) is 4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1NC(=O)C2C(CC3CO3)CC=CC12.
What is the InChIKey of 4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SEEAJCXYICJSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-10-8-3-1-2-6(4-7-5-15-7)9(8)11(14)12-10/h1,3,6-9H,2,4-5H2,(H,12,13,14).
What are the key properties of 4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 207.23 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 118678479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).