5,6-diacetylisoindole-1,3-dione

C12H9NO4 — CID 143205318

IUPAC5,6-diacetylisoindole-1,3-dione
SMILESCC(=O)c1cc2c(cc1C(C)=O)C(=O)NC2=O
InChIInChI=1S/C12H9NO4/c1-5(14)7-3-9-10(4-8(7)6(2)15)12(17)13-11(9)16/h3-4H,1-2H3,(H,13,16,17)
InChIKeyPPBHKXQEPACMAZ-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.98
Rot. Bonds2

About 5,6-diacetylisoindole-1,3-dione

5,6-diacetylisoindole-1,3-dione (PubChem CID 143205318) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 5,6-diacetylisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-diacetylisoindole-1,3-dione
PubChem CID143205318
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name5,6-diacetylisoindole-1,3-dione
SMILESCC(=O)c1cc2c(cc1C(C)=O)C(=O)NC2=O
InChIInChI=1S/C12H9NO4/c1-5(14)7-3-9-10(4-8(7)6(2)15)12(17)13-11(9)16/h3-4H,1-2H3,(H,13,16,17)
InChIKeyPPBHKXQEPACMAZ-UHFFFAOYSA-N
XLogP0.98
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.98
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 5,6-diacetylisoindole-1,3-dione?
The IUPAC name of 5,6-diacetylisoindole-1,3-dione (CID 143205318) is 5,6-diacetylisoindole-1,3-dione.
What is the SMILES notation for 5,6-diacetylisoindole-1,3-dione?
The canonical SMILES for 5,6-diacetylisoindole-1,3-dione is CC(=O)c1cc2c(cc1C(C)=O)C(=O)NC2=O.
What is the InChIKey of 5,6-diacetylisoindole-1,3-dione?
The InChIKey is PPBHKXQEPACMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-5(14)7-3-9-10(4-8(7)6(2)15)12(17)13-11(9)16/h3-4H,1-2H3,(H,13,16,17).
What are the key properties of 5,6-diacetylisoindole-1,3-dione?
5,6-diacetylisoindole-1,3-dione has a molecular weight of 231.21 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diacetylisoindole-1,3-dione is sourced from PubChem (CID 143205318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).