4,5-dichloro-2-benzofuran-1,3-dione

C8H2Cl2O3 — CID 3016714

IUPAC4,5-dichloro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C8H2Cl2O3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2H
InChIKeyGAIPRQZXSYSCRD-UHFFFAOYSA-N
MW217.01 g/mol
LogP2.30
Rot. Bonds

About 4,5-dichloro-2-benzofuran-1,3-dione

4,5-dichloro-2-benzofuran-1,3-dione (PubChem CID 3016714) has the molecular formula C8H2Cl2O3 and a molecular weight of 217.01 g/mol. Its IUPAC name is 4,5-dichloro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5-dichloro-2-benzofuran-1,3-dione
PubChem CID3016714
Molecular FormulaC8H2Cl2O3
Molecular Weight217.01 g/mol
Exact Mass215.94
IUPAC Name4,5-dichloro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1ccc(Cl)c2Cl
InChIInChI=1S/C8H2Cl2O3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2H
InChIKeyGAIPRQZXSYSCRD-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.01
LogP ≤ 52.30
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 4,5-dichloro-2-benzofuran-1,3-dione?
The IUPAC name of 4,5-dichloro-2-benzofuran-1,3-dione (CID 3016714) is 4,5-dichloro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5-dichloro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5-dichloro-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1ccc(Cl)c2Cl.
What is the InChIKey of 4,5-dichloro-2-benzofuran-1,3-dione?
The InChIKey is GAIPRQZXSYSCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2O3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2H.
What are the key properties of 4,5-dichloro-2-benzofuran-1,3-dione?
4,5-dichloro-2-benzofuran-1,3-dione has a molecular weight of 217.01 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-benzofuran-1,3-dione is sourced from PubChem (CID 3016714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).