4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

C11H13NO4 — CID 87149504

IUPAC4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1C2CC3OC3CC2C(=O)N1CC1CO1
InChIInChI=1S/C11H13NO4/c13-10-6-1-8-9(16-8)2-7(6)11(14)12(10)3-5-4-15-5/h5-9H,1-4H2
InChIKeyWBDPIQVDNRRJTI-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.45
Rot. Bonds2

About 4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 87149504) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID87149504
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1C2CC3OC3CC2C(=O)N1CC1CO1
InChIInChI=1S/C11H13NO4/c13-10-6-1-8-9(16-8)2-7(6)11(14)12(10)3-5-4-15-5/h5-9H,1-4H2
InChIKeyWBDPIQVDNRRJTI-UHFFFAOYSA-N
XLogP-0.45
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 87149504) is 4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is O=C1C2CC3OC3CC2C(=O)N1CC1CO1.
What is the InChIKey of 4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is WBDPIQVDNRRJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-10-6-1-8-9(16-8)2-7(6)11(14)12(10)3-5-4-15-5/h5-9H,1-4H2.
What are the key properties of 4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 223.23 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 87149504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).