4,5,6,7-tetraacetylisoindole-1,3-dione

C16H13NO6 — CID 67644186

IUPAC4,5,6,7-tetraacetylisoindole-1,3-dione
SMILESCC(=O)c1c(C(C)=O)c(C(C)=O)c2c(c1C(C)=O)C(=O)NC2=O
InChIInChI=1S/C16H13NO6/c1-5(18)9-10(6(2)19)12(8(4)21)14-13(11(9)7(3)20)15(22)17-16(14)23/h1-4H3,(H,17,22,23)
InChIKeyXCSKRJJKEVHFFF-UHFFFAOYSA-N
MW315.28 g/mol
LogP1.38
Rot. Bonds4

About 4,5,6,7-tetraacetylisoindole-1,3-dione

4,5,6,7-tetraacetylisoindole-1,3-dione (PubChem CID 67644186) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 4,5,6,7-tetraacetylisoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetraacetylisoindole-1,3-dione
PubChem CID67644186
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name4,5,6,7-tetraacetylisoindole-1,3-dione
SMILESCC(=O)c1c(C(C)=O)c(C(C)=O)c2c(c1C(C)=O)C(=O)NC2=O
InChIInChI=1S/C16H13NO6/c1-5(18)9-10(6(2)19)12(8(4)21)14-13(11(9)7(3)20)15(22)17-16(14)23/h1-4H3,(H,17,22,23)
InChIKeyXCSKRJJKEVHFFF-UHFFFAOYSA-N
XLogP1.38
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetraacetylisoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetraacetylisoindole-1,3-dione (CID 67644186) is 4,5,6,7-tetraacetylisoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetraacetylisoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetraacetylisoindole-1,3-dione is CC(=O)c1c(C(C)=O)c(C(C)=O)c2c(c1C(C)=O)C(=O)NC2=O.
What is the InChIKey of 4,5,6,7-tetraacetylisoindole-1,3-dione?
The InChIKey is XCSKRJJKEVHFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-5(18)9-10(6(2)19)12(8(4)21)14-13(11(9)7(3)20)15(22)17-16(14)23/h1-4H3,(H,17,22,23).
What are the key properties of 4,5,6,7-tetraacetylisoindole-1,3-dione?
4,5,6,7-tetraacetylisoindole-1,3-dione has a molecular weight of 315.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetraacetylisoindole-1,3-dione is sourced from PubChem (CID 67644186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).