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

C11H7NO4 — CID 67338845

IUPAC3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione
SMILESO=C1C=C(c2cccc3c2OCO3)C(=O)N1
InChIInChI=1S/C11H7NO4/c13-9-4-7(11(14)12-9)6-2-1-3-8-10(6)16-5-15-8/h1-4H,5H2,(H,12,13,14)
InChIKeyLROYSBVDNXFWNO-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.46
Rot. Bonds1

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

3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione (PubChem CID 67338845) has the molecular formula C11H7NO4 and a molecular weight of 217.18 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione
PubChem CID67338845
Molecular FormulaC11H7NO4
Molecular Weight217.18 g/mol
Exact Mass217.04
IUPAC Name3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione
SMILESO=C1C=C(c2cccc3c2OCO3)C(=O)N1
InChIInChI=1S/C11H7NO4/c13-9-4-7(11(14)12-9)6-2-1-3-8-10(6)16-5-15-8/h1-4H,5H2,(H,12,13,14)
InChIKeyLROYSBVDNXFWNO-UHFFFAOYSA-N
XLogP0.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(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-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione (CID 67338845) is 3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione is O=C1C=C(c2cccc3c2OCO3)C(=O)N1.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione?
The InChIKey is LROYSBVDNXFWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4/c13-9-4-7(11(14)12-9)6-2-1-3-8-10(6)16-5-15-8/h1-4H,5H2,(H,12,13,14).
What are the key properties of 3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione has a molecular weight of 217.18 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67338845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).