isoindole-1,3-dione

C8H5NO2 — CID 6809

IUPACisoindole-1,3-dione
SMILESO=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)
InChIKeyXKJCHHZQLQNZHY-UHFFFAOYSA-N
MW147.13 g/mol
LogP0.57
Rot. Bonds

About isoindole-1,3-dione

isoindole-1,3-dione (PubChem CID 6809) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is isoindole-1,3-dione.

Molecular Properties

Compound Nameisoindole-1,3-dione
PubChem CID6809
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Nameisoindole-1,3-dione
SMILESO=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)
InChIKeyXKJCHHZQLQNZHY-UHFFFAOYSA-N
XLogP0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoindole-1,3-dione?
The IUPAC name of isoindole-1,3-dione (CID 6809) is isoindole-1,3-dione.
What is the SMILES notation for isoindole-1,3-dione?
The canonical SMILES for isoindole-1,3-dione is O=C1NC(=O)c2ccccc21.
What is the InChIKey of isoindole-1,3-dione?
The InChIKey is XKJCHHZQLQNZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11).
What are the key properties of isoindole-1,3-dione?
isoindole-1,3-dione has a molecular weight of 147.13 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoindole-1,3-dione is sourced from PubChem (CID 6809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).