4,5-dichloroisoindole-1,3-dione

C8H3Cl2NO2 — CID 14948820

IUPAC4,5-dichloroisoindole-1,3-dione
SMILESO=C1NC(=O)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C8H3Cl2NO2/c9-4-2-1-3-5(6(4)10)8(13)11-7(3)12/h1-2H,(H,11,12,13)
InChIKeyDFOZLRWOCDRNDA-UHFFFAOYSA-N
MW216.02 g/mol
LogP1.88
Rot. Bonds

About 4,5-dichloroisoindole-1,3-dione

4,5-dichloroisoindole-1,3-dione (PubChem CID 14948820) has the molecular formula C8H3Cl2NO2 and a molecular weight of 216.02 g/mol. Its IUPAC name is 4,5-dichloroisoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dichloroisoindole-1,3-dione
PubChem CID14948820
Molecular FormulaC8H3Cl2NO2
Molecular Weight216.02 g/mol
Exact Mass214.95
IUPAC Name4,5-dichloroisoindole-1,3-dione
SMILESO=C1NC(=O)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C8H3Cl2NO2/c9-4-2-1-3-5(6(4)10)8(13)11-7(3)12/h1-2H,(H,11,12,13)
InChIKeyDFOZLRWOCDRNDA-UHFFFAOYSA-N
XLogP1.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.02
LogP ≤ 51.88
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-dichloroisoindole-1,3-dione?
The IUPAC name of 4,5-dichloroisoindole-1,3-dione (CID 14948820) is 4,5-dichloroisoindole-1,3-dione.
What is the SMILES notation for 4,5-dichloroisoindole-1,3-dione?
The canonical SMILES for 4,5-dichloroisoindole-1,3-dione is O=C1NC(=O)c2c1ccc(Cl)c2Cl.
What is the InChIKey of 4,5-dichloroisoindole-1,3-dione?
The InChIKey is DFOZLRWOCDRNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NO2/c9-4-2-1-3-5(6(4)10)8(13)11-7(3)12/h1-2H,(H,11,12,13).
What are the key properties of 4,5-dichloroisoindole-1,3-dione?
4,5-dichloroisoindole-1,3-dione has a molecular weight of 216.02 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloroisoindole-1,3-dione is sourced from PubChem (CID 14948820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).