3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione

C11H8F2N2O4 — CID 43637809

IUPAC3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc3c(c2)OC(F)(F)O3)C(=O)N1
InChIInChI=1S/C11H8F2N2O4/c12-11(13)18-7-2-1-5(3-8(7)19-11)14-6-4-9(16)15-10(6)17/h1-3,6,14H,4H2,(H,15,16,17)
InChIKeyOYOFINXMYMOXIR-UHFFFAOYSA-N
MW270.19 g/mol
LogP0.84
Rot. Bonds2

About 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione (PubChem CID 43637809) has the molecular formula C11H8F2N2O4 and a molecular weight of 270.19 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione
PubChem CID43637809
Molecular FormulaC11H8F2N2O4
Molecular Weight270.19 g/mol
Exact Mass270.05
IUPAC Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc3c(c2)OC(F)(F)O3)C(=O)N1
InChIInChI=1S/C11H8F2N2O4/c12-11(13)18-7-2-1-5(3-8(7)19-11)14-6-4-9(16)15-10(6)17/h1-3,6,14H,4H2,(H,15,16,17)
InChIKeyOYOFINXMYMOXIR-UHFFFAOYSA-N
XLogP0.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-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-5-yl)amino]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione (CID 43637809) is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione is O=C1CC(Nc2ccc3c(c2)OC(F)(F)O3)C(=O)N1.
What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione?
The InChIKey is OYOFINXMYMOXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O4/c12-11(13)18-7-2-1-5(3-8(7)19-11)14-6-4-9(16)15-10(6)17/h1-3,6,14H,4H2,(H,15,16,17).
What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione?
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione has a molecular weight of 270.19 g/mol, XLogP of 0.84, 2 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-5-yl)amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 43637809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).