(3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C11H11NO3 — CID 11905393

IUPAC(3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C11H11NO3/c1-2-5-12-10(13)8-6-3-4-7(15-6)9(8)11(12)14/h2-4,6-9H,1,5H2/t6-,7+,8-,9-/m0/s1
InChIKeyNITHXOHEXGCRMN-KZVJFYERSA-N
MW205.21 g/mol
LogP0.11
Rot. Bonds2

About (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11905393) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11905393
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C11H11NO3/c1-2-5-12-10(13)8-6-3-4-7(15-6)9(8)11(12)14/h2-4,6-9H,1,5H2/t6-,7+,8-,9-/m0/s1
InChIKeyNITHXOHEXGCRMN-KZVJFYERSA-N
XLogP0.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.11
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'}

Analyze (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-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 (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 11905393) is (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is NITHXOHEXGCRMN-KZVJFYERSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-5-12-10(13)8-6-3-4-7(15-6)9(8)11(12)14/h2-4,6-9H,1,5H2/t6-,7+,8-,9-/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 205.21 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11905393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).