5,6-dichlorobenzo[e][2]benzofuran-1,3-dione

C12H4Cl2O3 — CID 54057526

IUPAC5,6-dichlorobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cc(Cl)c1c(Cl)cccc21
InChIInChI=1S/C12H4Cl2O3/c13-7-3-1-2-5-9-6(4-8(14)10(5)7)11(15)17-12(9)16/h1-4H
InChIKeyLXHUYLMYICHHHY-UHFFFAOYSA-N
MW267.07 g/mol
LogP3.46
Rot. Bonds

About 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione

5,6-dichlorobenzo[e][2]benzofuran-1,3-dione (PubChem CID 54057526) has the molecular formula C12H4Cl2O3 and a molecular weight of 267.07 g/mol. Its IUPAC name is 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5,6-dichlorobenzo[e][2]benzofuran-1,3-dione
PubChem CID54057526
Molecular FormulaC12H4Cl2O3
Molecular Weight267.07 g/mol
Exact Mass265.95
IUPAC Name5,6-dichlorobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cc(Cl)c1c(Cl)cccc21
InChIInChI=1S/C12H4Cl2O3/c13-7-3-1-2-5-9-6(4-8(14)10(5)7)11(15)17-12(9)16/h1-4H
InChIKeyLXHUYLMYICHHHY-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione (CID 54057526) is 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione is O=C1OC(=O)c2c1cc(Cl)c1c(Cl)cccc21.
What is the InChIKey of 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is LXHUYLMYICHHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2O3/c13-7-3-1-2-5-9-6(4-8(14)10(5)7)11(15)17-12(9)16/h1-4H.
What are the key properties of 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione?
5,6-dichlorobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 267.07 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichlorobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 54057526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).