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

C13H17NO3 — CID 87332150

IUPAC1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3(CC)CC2C1=O
InChIInChI=1S/C13H17NO3/c1-3-5-14-11(15)8-6-10-13(4-2,17-10)7-9(8)12(14)16/h3,8-10H,1,4-7H2,2H3
InChIKeyRXZDHGPIGXINHC-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.12
Rot. Bonds3

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

1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione (PubChem CID 87332150) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione
PubChem CID87332150
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3(CC)CC2C1=O
InChIInChI=1S/C13H17NO3/c1-3-5-14-11(15)8-6-10-13(4-2,17-10)7-9(8)12(14)16/h3,8-10H,1,4-7H2,2H3
InChIKeyRXZDHGPIGXINHC-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
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 1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione (CID 87332150) is 1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione is C=CCN1C(=O)C2CC3OC3(CC)CC2C1=O.
What is the InChIKey of 1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is RXZDHGPIGXINHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-5-14-11(15)8-6-10-13(4-2,17-10)7-9(8)12(14)16/h3,8-10H,1,4-7H2,2H3.
What are the key properties of 1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione?
1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 235.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-ethyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 87332150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).