5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione

C8H9NO3 — CID 82413940

IUPAC5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione
SMILESO=C1NC(=O)C2C(=O)CCCC12
InChIInChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h4,6H,1-3H2,(H,9,11,12)
InChIKeyUFGYQUXICGFGDX-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.37
Rot. Bonds

About 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione

5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione (PubChem CID 82413940) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione
PubChem CID82413940
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione
SMILESO=C1NC(=O)C2C(=O)CCCC12
InChIInChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h4,6H,1-3H2,(H,9,11,12)
InChIKeyUFGYQUXICGFGDX-UHFFFAOYSA-N
XLogP-0.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione?
The IUPAC name of 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione (CID 82413940) is 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione.
What is the SMILES notation for 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione?
The canonical SMILES for 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione is O=C1NC(=O)C2C(=O)CCCC12.
What is the InChIKey of 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione?
The InChIKey is UFGYQUXICGFGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h4,6H,1-3H2,(H,9,11,12).
What are the key properties of 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione?
5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione has a molecular weight of 167.16 g/mol, XLogP of -0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-3aH-isoindole-1,3,4-trione is sourced from PubChem (CID 82413940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).