1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione

C12H7NO5 — CID 71249264

IUPAC1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Cc1ccc2oc(=O)oc2c1
InChIInChI=1S/C12H7NO5/c14-10-3-4-11(15)13(10)6-7-1-2-8-9(5-7)18-12(16)17-8/h1-5H,6H2
InChIKeyKJJSBONGIXFFAY-UHFFFAOYSA-N
MW245.19 g/mol
LogP0.81
Rot. Bonds2

About 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione

1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione (PubChem CID 71249264) has the molecular formula C12H7NO5 and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione
PubChem CID71249264
Molecular FormulaC12H7NO5
Molecular Weight245.19 g/mol
Exact Mass245.03
IUPAC Name1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Cc1ccc2oc(=O)oc2c1
InChIInChI=1S/C12H7NO5/c14-10-3-4-11(15)13(10)6-7-1-2-8-9(5-7)18-12(16)17-8/h1-5H,6H2
InChIKeyKJJSBONGIXFFAY-UHFFFAOYSA-N
XLogP0.81
TPSA80.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione (CID 71249264) is 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1Cc1ccc2oc(=O)oc2c1.
What is the InChIKey of 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione?
The InChIKey is KJJSBONGIXFFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO5/c14-10-3-4-11(15)13(10)6-7-1-2-8-9(5-7)18-12(16)17-8/h1-5H,6H2.
What are the key properties of 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione?
1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione has a molecular weight of 245.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 71249264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).