3aH-isoindole-1,3,4-trione

C8H5NO3 — CID 67378625

IUPAC3aH-isoindole-1,3,4-trione
SMILESO=C1NC(=O)C2C(=O)C=CC=C12
InChIInChI=1S/C8H5NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1-3,6H,(H,9,11,12)
InChIKeyVSINDDANNGMBLT-UHFFFAOYSA-N
MW163.13 g/mol
LogP-0.68
Rot. Bonds

About 3aH-isoindole-1,3,4-trione

3aH-isoindole-1,3,4-trione (PubChem CID 67378625) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 3aH-isoindole-1,3,4-trione.

Molecular Properties

Compound Name3aH-isoindole-1,3,4-trione
PubChem CID67378625
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name3aH-isoindole-1,3,4-trione
SMILESO=C1NC(=O)C2C(=O)C=CC=C12
InChIInChI=1S/C8H5NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1-3,6H,(H,9,11,12)
InChIKeyVSINDDANNGMBLT-UHFFFAOYSA-N
XLogP-0.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 5-0.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 3aH-isoindole-1,3,4-trione?
The IUPAC name of 3aH-isoindole-1,3,4-trione (CID 67378625) is 3aH-isoindole-1,3,4-trione.
What is the SMILES notation for 3aH-isoindole-1,3,4-trione?
The canonical SMILES for 3aH-isoindole-1,3,4-trione is O=C1NC(=O)C2C(=O)C=CC=C12.
What is the InChIKey of 3aH-isoindole-1,3,4-trione?
The InChIKey is VSINDDANNGMBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1-3,6H,(H,9,11,12).
What are the key properties of 3aH-isoindole-1,3,4-trione?
3aH-isoindole-1,3,4-trione has a molecular weight of 163.13 g/mol, XLogP of -0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-isoindole-1,3,4-trione is sourced from PubChem (CID 67378625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).