3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione

C12H11NO4 — CID 82082678

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccc3c(c2)OCCO3)C(=O)N1
InChIInChI=1S/C12H11NO4/c14-11-6-8(12(15)13-11)7-1-2-9-10(5-7)17-4-3-16-9/h1-2,5,8H,3-4,6H2,(H,13,14,15)
InChIKeyDNROWPVGFDUNTE-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.59
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione

3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione (PubChem CID 82082678) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
PubChem CID82082678
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccc3c(c2)OCCO3)C(=O)N1
InChIInChI=1S/C12H11NO4/c14-11-6-8(12(15)13-11)7-1-2-9-10(5-7)17-4-3-16-9/h1-2,5,8H,3-4,6H2,(H,13,14,15)
InChIKeyDNROWPVGFDUNTE-UHFFFAOYSA-N
XLogP0.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione (CID 82082678) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione is O=C1CC(c2ccc3c(c2)OCCO3)C(=O)N1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
The InChIKey is DNROWPVGFDUNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11-6-8(12(15)13-11)7-1-2-9-10(5-7)17-4-3-16-9/h1-2,5,8H,3-4,6H2,(H,13,14,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione has a molecular weight of 233.22 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 82082678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).