3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione

C11H7F2NO5 — CID 156600143

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cccc3c2OC(F)(F)O3)C1O
InChIInChI=1S/C11H7F2NO5/c12-11(13)18-5-3-1-2-4(8(5)19-11)6-7(15)10(17)14-9(6)16/h1-3,6-7,15H,(H,14,16,17)
InChIKeyJXYGAWWUQAWJSI-UHFFFAOYSA-N
MW271.18 g/mol
LogP0.11
Rot. Bonds1

About 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione (PubChem CID 156600143) has the molecular formula C11H7F2NO5 and a molecular weight of 271.18 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione
PubChem CID156600143
Molecular FormulaC11H7F2NO5
Molecular Weight271.18 g/mol
Exact Mass271.03
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cccc3c2OC(F)(F)O3)C1O
InChIInChI=1S/C11H7F2NO5/c12-11(13)18-5-3-1-2-4(8(5)19-11)6-7(15)10(17)14-9(6)16/h1-3,6-7,15H,(H,14,16,17)
InChIKeyJXYGAWWUQAWJSI-UHFFFAOYSA-N
XLogP0.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione (CID 156600143) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione is O=C1NC(=O)C(c2cccc3c2OC(F)(F)O3)C1O.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione?
The InChIKey is JXYGAWWUQAWJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO5/c12-11(13)18-5-3-1-2-4(8(5)19-11)6-7(15)10(17)14-9(6)16/h1-3,6-7,15H,(H,14,16,17).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione has a molecular weight of 271.18 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 156600143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).