4,5,6,7-tetradeuterioisoindole-1,3-dione

C8H5NO2 — CID 46894643

IUPAC4,5,6,7-tetradeuterioisoindole-1,3-dione
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])C(=O)NC2=O
InChIInChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/i1D,2D,3D,4D
InChIKeyXKJCHHZQLQNZHY-RHQRLBAQSA-N
MW151.16 g/mol
LogP0.57
Rot. Bonds

About 4,5,6,7-tetradeuterioisoindole-1,3-dione

4,5,6,7-tetradeuterioisoindole-1,3-dione (PubChem CID 46894643) has the molecular formula C8H5NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4,5,6,7-tetradeuterioisoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetradeuterioisoindole-1,3-dione
PubChem CID46894643
Molecular FormulaC8H5NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4,5,6,7-tetradeuterioisoindole-1,3-dione
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])C(=O)NC2=O
InChIInChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/i1D,2D,3D,4D
InChIKeyXKJCHHZQLQNZHY-RHQRLBAQSA-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 ≤ 500151.16
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 4,5,6,7-tetradeuterioisoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetradeuterioisoindole-1,3-dione (CID 46894643) is 4,5,6,7-tetradeuterioisoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetradeuterioisoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetradeuterioisoindole-1,3-dione is [2H]c1c([2H])c([2H])c2c(c1[2H])C(=O)NC2=O.
What is the InChIKey of 4,5,6,7-tetradeuterioisoindole-1,3-dione?
The InChIKey is XKJCHHZQLQNZHY-RHQRLBAQSA-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)/i1D,2D,3D,4D.
What are the key properties of 4,5,6,7-tetradeuterioisoindole-1,3-dione?
4,5,6,7-tetradeuterioisoindole-1,3-dione has a molecular weight of 151.16 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 4,5,6,7-tetradeuterioisoindole-1,3-dione is sourced from PubChem (CID 46894643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).