4,7-epoxyisoindole-1,3-dione

C8H3NO3 — CID 22417302

IUPAC4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)c2c1c1ccc2o1
InChIInChI=1S/C8H3NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-2H,(H,9,10,11)
InChIKeyFLPYEIFCSKVDIM-UHFFFAOYSA-N
MW161.12 g/mol
LogP0.75
Rot. Bonds

About 4,7-epoxyisoindole-1,3-dione

4,7-epoxyisoindole-1,3-dione (PubChem CID 22417302) has the molecular formula C8H3NO3 and a molecular weight of 161.12 g/mol. Its IUPAC name is 4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-epoxyisoindole-1,3-dione
PubChem CID22417302
Molecular FormulaC8H3NO3
Molecular Weight161.12 g/mol
Exact Mass161.01
IUPAC Name4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)c2c1c1ccc2o1
InChIInChI=1S/C8H3NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-2H,(H,9,10,11)
InChIKeyFLPYEIFCSKVDIM-UHFFFAOYSA-N
XLogP0.75
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 4,7-epoxyisoindole-1,3-dione (CID 22417302) is 4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 4,7-epoxyisoindole-1,3-dione is O=C1NC(=O)c2c1c1ccc2o1.
What is the InChIKey of 4,7-epoxyisoindole-1,3-dione?
The InChIKey is FLPYEIFCSKVDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-2H,(H,9,10,11).
What are the key properties of 4,7-epoxyisoindole-1,3-dione?
4,7-epoxyisoindole-1,3-dione has a molecular weight of 161.12 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 22417302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).