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

C11H11F2NO4 — CID 90768112

IUPAC2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1C2C(F)C3OC3C(F)C2C(=O)N1CC1CO1
InChIInChI=1S/C11H11F2NO4/c12-6-4-5(7(13)9-8(6)18-9)11(16)14(10(4)15)1-3-2-17-3/h3-9H,1-2H2
InChIKeyUGQXNPFPJKRXQC-UHFFFAOYSA-N
MW259.21 g/mol
LogP-0.56
Rot. Bonds2

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

2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 90768112) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID90768112
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1C2C(F)C3OC3C(F)C2C(=O)N1CC1CO1
InChIInChI=1S/C11H11F2NO4/c12-6-4-5(7(13)9-8(6)18-9)11(16)14(10(4)15)1-3-2-17-3/h3-9H,1-2H2
InChIKeyUGQXNPFPJKRXQC-UHFFFAOYSA-N
XLogP-0.56
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-0.56
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 2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 90768112) is 2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is O=C1C2C(F)C3OC3C(F)C2C(=O)N1CC1CO1.
What is the InChIKey of 2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is UGQXNPFPJKRXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c12-6-4-5(7(13)9-8(6)18-9)11(16)14(10(4)15)1-3-2-17-3/h3-9H,1-2H2.
What are the key properties of 2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 259.21 g/mol, XLogP of -0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(oxiran-2-ylmethyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 90768112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).