4,7-dichloro-5-methyl-2-benzofuran-1,3-dione

C9H4Cl2O3 — CID 59861862

IUPAC4,7-dichloro-5-methyl-2-benzofuran-1,3-dione
SMILESCc1cc(Cl)c2c(c1Cl)C(=O)OC2=O
InChIInChI=1S/C9H4Cl2O3/c1-3-2-4(10)5-6(7(3)11)9(13)14-8(5)12/h2H,1H3
InChIKeyDSHRVRUTGQMDJZ-UHFFFAOYSA-N
MW231.03 g/mol
LogP2.61
Rot. Bonds

About 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione

4,7-dichloro-5-methyl-2-benzofuran-1,3-dione (PubChem CID 59861862) has the molecular formula C9H4Cl2O3 and a molecular weight of 231.03 g/mol. Its IUPAC name is 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,7-dichloro-5-methyl-2-benzofuran-1,3-dione
PubChem CID59861862
Molecular FormulaC9H4Cl2O3
Molecular Weight231.03 g/mol
Exact Mass229.95
IUPAC Name4,7-dichloro-5-methyl-2-benzofuran-1,3-dione
SMILESCc1cc(Cl)c2c(c1Cl)C(=O)OC2=O
InChIInChI=1S/C9H4Cl2O3/c1-3-2-4(10)5-6(7(3)11)9(13)14-8(5)12/h2H,1H3
InChIKeyDSHRVRUTGQMDJZ-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.03
LogP ≤ 52.61
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 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione?
The IUPAC name of 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione (CID 59861862) is 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione?
The canonical SMILES for 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione is Cc1cc(Cl)c2c(c1Cl)C(=O)OC2=O.
What is the InChIKey of 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione?
The InChIKey is DSHRVRUTGQMDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O3/c1-3-2-4(10)5-6(7(3)11)9(13)14-8(5)12/h2H,1H3.
What are the key properties of 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione?
4,7-dichloro-5-methyl-2-benzofuran-1,3-dione has a molecular weight of 231.03 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-5-methyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 59861862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).