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

C14H19NO3 — CID 87332268

IUPAC4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3C(CCC)C2C1=O
InChIInChI=1S/C14H19NO3/c1-3-5-8-11-9(7-10-12(8)18-10)13(16)15(6-4-2)14(11)17/h4,8-12H,2-3,5-7H2,1H3
InChIKeyGTVXSGSTNAWRCZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.36
Rot. Bonds4

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

4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 87332268) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID87332268
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESC=CCN1C(=O)C2CC3OC3C(CCC)C2C1=O
InChIInChI=1S/C14H19NO3/c1-3-5-8-11-9(7-10-12(8)18-10)13(16)15(6-4-2)14(11)17/h4,8-12H,2-3,5-7H2,1H3
InChIKeyGTVXSGSTNAWRCZ-UHFFFAOYSA-N
XLogP1.36
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.36
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 4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 87332268) is 4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is C=CCN1C(=O)C2CC3OC3C(CCC)C2C1=O.
What is the InChIKey of 4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is GTVXSGSTNAWRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-5-8-11-9(7-10-12(8)18-10)13(16)15(6-4-2)14(11)17/h4,8-12H,2-3,5-7H2,1H3.
What are the key properties of 4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 249.31 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-2-propyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 87332268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).