3,5-dichloro-1-benzofuran-2-carboxylic acid

C9H4Cl2O3 — CID 124505874

IUPAC3,5-dichloro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C9H4Cl2O3/c10-4-1-2-6-5(3-4)7(11)8(14-6)9(12)13/h1-3H,(H,12,13)
InChIKeyDJNBVAXEONLCBK-UHFFFAOYSA-N
MW231.03 g/mol
LogP3.44
Rot. Bonds1

About 3,5-dichloro-1-benzofuran-2-carboxylic acid

3,5-dichloro-1-benzofuran-2-carboxylic acid (PubChem CID 124505874) has the molecular formula C9H4Cl2O3 and a molecular weight of 231.03 g/mol. Its IUPAC name is 3,5-dichloro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dichloro-1-benzofuran-2-carboxylic acid
PubChem CID124505874
Molecular FormulaC9H4Cl2O3
Molecular Weight231.03 g/mol
Exact Mass229.95
IUPAC Name3,5-dichloro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C9H4Cl2O3/c10-4-1-2-6-5(3-4)7(11)8(14-6)9(12)13/h1-3H,(H,12,13)
InChIKeyDJNBVAXEONLCBK-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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Related Compounds

3-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 82394773
3-chloro-6-iodo-1-benzofuran-2-carboxylic acid
CID 135184023
5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid
CID 175774067
3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid
CID 178121475
5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid
CID 175773994
3-acetamido-5-chloro-1-benzofuran-2-carboxylate
CID 6949708
3-benzamido-5-chloro-1-benzofuran-2-carboxamide
CID 19661939
5-chloro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773378
4-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 130064961
(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78919943
(3-chloro-4-fluorophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 63549321
1-[4-[(3,5-dichloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 135128457

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3,5-dichloro-1-benzofuran-2-carboxylic acid (CID 124505874) is 3,5-dichloro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3,5-dichloro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3,5-dichloro-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccc(Cl)cc2c1Cl.
What is the InChIKey of 3,5-dichloro-1-benzofuran-2-carboxylic acid?
The InChIKey is DJNBVAXEONLCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O3/c10-4-1-2-6-5(3-4)7(11)8(14-6)9(12)13/h1-3H,(H,12,13).
What are the key properties of 3,5-dichloro-1-benzofuran-2-carboxylic acid?
3,5-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 3,5-dichloro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 124505874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).