(1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

C11H13NO3 — CID 24996682

IUPAC(1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C11H13NO3/c1-2-3-12-10(13)6-4-8-9(15-8)5-7(6)11(12)14/h2,6-9H,1,3-5H2/t6-,7+,8-,9+
InChIKeyPBRKTMZUVCWCCD-SPJNRGJMSA-N
MW207.23 g/mol
LogP0.33
Rot. Bonds2

About (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

(1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 24996682) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name(1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID24996682
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C11H13NO3/c1-2-3-12-10(13)6-4-8-9(15-8)5-7(6)11(12)14/h2,6-9H,1,3-5H2/t6-,7+,8-,9+
InChIKeyPBRKTMZUVCWCCD-SPJNRGJMSA-N
XLogP0.33
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 ≤ 50.33
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'}

Analyze (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-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 (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 24996682) is (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is C=CCN1C(=O)[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C1=O.
What is the InChIKey of (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is PBRKTMZUVCWCCD-SPJNRGJMSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-3-12-10(13)6-4-8-9(15-8)5-7(6)11(12)14/h2,6-9H,1,3-5H2/t6-,7+,8-,9+.
What are the key properties of (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
(1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 207.23 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2aS,5aR,6aR)-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 24996682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).