3a,4,7,7a-tetrahydroisoindole-1,3-dione

C8H9NO2 — CID 6808

IUPAC3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2CC=CCC12
InChIInChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)
InChIKeyCIFFBTOJCKSRJY-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.23
Rot. Bonds

About 3a,4,7,7a-tetrahydroisoindole-1,3-dione

3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6808) has the molecular formula C8H9NO2 and a molecular weight of 151.17 g/mol. Its IUPAC name is 3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6808
Molecular FormulaC8H9NO2
Molecular Weight151.17 g/mol
Exact Mass151.06
IUPAC Name3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2CC=CCC12
InChIInChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)
InChIKeyCIFFBTOJCKSRJY-UHFFFAOYSA-N
XLogP0.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6808) is 3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1NC(=O)C2CC=CCC12.
What is the InChIKey of 3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CIFFBTOJCKSRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11).
What are the key properties of 3a,4,7,7a-tetrahydroisoindole-1,3-dione?
3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 151.17 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).