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

C17H11NO4 — CID 25116557

IUPAC3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc3c(c2)OCO3)=C1c1ccccc1
InChIInChI=1S/C17H11NO4/c19-16-14(10-4-2-1-3-5-10)15(17(20)18-16)11-6-7-12-13(8-11)22-9-21-12/h1-8H,9H2,(H,18,19,20)
InChIKeyNRUQPBSJDZELAC-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.98
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 25116557) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione
PubChem CID25116557
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc3c(c2)OCO3)=C1c1ccccc1
InChIInChI=1S/C17H11NO4/c19-16-14(10-4-2-1-3-5-10)15(17(20)18-16)11-6-7-12-13(8-11)22-9-21-12/h1-8H,9H2,(H,18,19,20)
InChIKeyNRUQPBSJDZELAC-UHFFFAOYSA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione (CID 25116557) is 3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione is O=C1NC(=O)C(c2ccc3c(c2)OCO3)=C1c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is NRUQPBSJDZELAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-16-14(10-4-2-1-3-5-10)15(17(20)18-16)11-6-7-12-13(8-11)22-9-21-12/h1-8H,9H2,(H,18,19,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione?
3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 293.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 25116557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).