4,6-dichloro-1-benzofuran-2-carboxylic acid

C9H4Cl2O3 — CID 139957511

IUPAC4,6-dichloro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)cc(Cl)cc2o1
InChIInChI=1S/C9H4Cl2O3/c10-4-1-6(11)5-3-8(9(12)13)14-7(5)2-4/h1-3H,(H,12,13)
InChIKeyAJHUJCMFMTWPHF-UHFFFAOYSA-N
MW231.03 g/mol
LogP3.44
Rot. Bonds1

About 4,6-dichloro-1-benzofuran-2-carboxylic acid

4,6-dichloro-1-benzofuran-2-carboxylic acid (PubChem CID 139957511) has the molecular formula C9H4Cl2O3 and a molecular weight of 231.03 g/mol. Its IUPAC name is 4,6-dichloro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-1-benzofuran-2-carboxylic acid
PubChem CID139957511
Molecular FormulaC9H4Cl2O3
Molecular Weight231.03 g/mol
Exact Mass229.95
IUPAC Name4,6-dichloro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)cc(Cl)cc2o1
InChIInChI=1S/C9H4Cl2O3/c10-4-1-6(11)5-3-8(9(12)13)14-7(5)2-4/h1-3H,(H,12,13)
InChIKeyAJHUJCMFMTWPHF-UHFFFAOYSA-N
XLogP3.44
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.03
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-1-benzofuran-2-carboxylic acid (CID 139957511) is 4,6-dichloro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2c(Cl)cc(Cl)cc2o1.
What is the InChIKey of 4,6-dichloro-1-benzofuran-2-carboxylic acid?
The InChIKey is AJHUJCMFMTWPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O3/c10-4-1-6(11)5-3-8(9(12)13)14-7(5)2-4/h1-3H,(H,12,13).
What are the key properties of 4,6-dichloro-1-benzofuran-2-carboxylic acid?
4,6-dichloro-1-benzofuran-2-carboxylic acid has a molecular weight of 231.03 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 139957511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).