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

C11H13NO3 — CID 20569162

IUPAC2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC1CO1
InChIInChI=1S/C11H13NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-2,7-9H,3-6H2
InChIKeyZAWQXYPBFKPQLD-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.34
Rot. Bonds2

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

2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 20569162) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID20569162
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC1CO1
InChIInChI=1S/C11H13NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-2,7-9H,3-6H2
InChIKeyZAWQXYPBFKPQLD-UHFFFAOYSA-N
XLogP0.34
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.34
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 20569162) is 2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CC1CO1.
What is the InChIKey of 2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZAWQXYPBFKPQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-2,7-9H,3-6H2.
What are the key properties of 2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 207.23 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 20569162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).