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

C11H5F2NO4 — CID 67338895

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione
SMILESO=C1C=C(c2cccc3c2OC(F)(F)O3)C(=O)N1
InChIInChI=1S/C11H5F2NO4/c12-11(13)17-7-3-1-2-5(9(7)18-11)6-4-8(15)14-10(6)16/h1-4H,(H,14,15,16)
InChIKeyXBQXDRUZTQASDT-UHFFFAOYSA-N
MW253.16 g/mol
LogP1.05
Rot. Bonds1

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

3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione (PubChem CID 67338895) has the molecular formula C11H5F2NO4 and a molecular weight of 253.16 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione
PubChem CID67338895
Molecular FormulaC11H5F2NO4
Molecular Weight253.16 g/mol
Exact Mass253.02
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione
SMILESO=C1C=C(c2cccc3c2OC(F)(F)O3)C(=O)N1
InChIInChI=1S/C11H5F2NO4/c12-11(13)17-7-3-1-2-5(9(7)18-11)6-4-8(15)14-10(6)16/h1-4H,(H,14,15,16)
InChIKeyXBQXDRUZTQASDT-UHFFFAOYSA-N
XLogP1.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione (CID 67338895) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione is O=C1C=C(c2cccc3c2OC(F)(F)O3)C(=O)N1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione?
The InChIKey is XBQXDRUZTQASDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F2NO4/c12-11(13)17-7-3-1-2-5(9(7)18-11)6-4-8(15)14-10(6)16/h1-4H,(H,14,15,16).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione has a molecular weight of 253.16 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67338895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).