2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

C13H17NO3 — CID 87332266

IUPAC2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3C(CC)C2C1=O
InChIInChI=1S/C13H17NO3/c1-3-5-14-12(15)8-6-9-11(17-9)7(4-2)10(8)13(14)16/h3,7-11H,1,4-6H2,2H3
InChIKeyHKYVNMDMEOXFBN-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.97
Rot. Bonds3

About 2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 87332266) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID87332266
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3C(CC)C2C1=O
InChIInChI=1S/C13H17NO3/c1-3-5-14-12(15)8-6-9-11(17-9)7(4-2)10(8)13(14)16/h3,7-11H,1,4-6H2,2H3
InChIKeyHKYVNMDMEOXFBN-UHFFFAOYSA-N
XLogP0.97
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.97
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-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 87332266) is 2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is C=CCN1C(=O)C2CC3OC3C(CC)C2C1=O.
What is the InChIKey of 2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is HKYVNMDMEOXFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-5-14-12(15)8-6-9-11(17-9)7(4-2)10(8)13(14)16/h3,7-11H,1,4-6H2,2H3.
What are the key properties of 2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 235.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 87332266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).