2-chloro-1-benzofuran-3-carboxylic acid

C9H5ClO3 — CID 83818774

IUPAC2-chloro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(Cl)oc2ccccc12
InChIInChI=1S/C9H5ClO3/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4H,(H,11,12)
InChIKeyFCXHUZXOZBUVLD-UHFFFAOYSA-N
MW196.59 g/mol
LogP2.78
Rot. Bonds1

About 2-chloro-1-benzofuran-3-carboxylic acid

2-chloro-1-benzofuran-3-carboxylic acid (PubChem CID 83818774) has the molecular formula C9H5ClO3 and a molecular weight of 196.59 g/mol. Its IUPAC name is 2-chloro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-1-benzofuran-3-carboxylic acid
PubChem CID83818774
Molecular FormulaC9H5ClO3
Molecular Weight196.59 g/mol
Exact Mass195.99
IUPAC Name2-chloro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(Cl)oc2ccccc12
InChIInChI=1S/C9H5ClO3/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4H,(H,11,12)
InChIKeyFCXHUZXOZBUVLD-UHFFFAOYSA-N
XLogP2.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-benzofuran-3-carboxylic acid
CID 83449008
2-chloro-5-fluoro-1-benzofuran-3-carboxylic acid
CID 83821470
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
2,7-dichloro-1-benzofuran-3-carboxylic acid
CID 83823886
2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 62274634
2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 154212021
2-phenylmethoxy-1-benzofuran-3-carboxylic acid
CID 175937042
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62950303
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
1-(2-acetyl-1-benzofuran-3-yl)ethanone
CID 11637030

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-chloro-1-benzofuran-3-carboxylic acid (CID 83818774) is 2-chloro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-chloro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-chloro-1-benzofuran-3-carboxylic acid is O=C(O)c1c(Cl)oc2ccccc12.
What is the InChIKey of 2-chloro-1-benzofuran-3-carboxylic acid?
The InChIKey is FCXHUZXOZBUVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO3/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4H,(H,11,12).
What are the key properties of 2-chloro-1-benzofuran-3-carboxylic acid?
2-chloro-1-benzofuran-3-carboxylic acid has a molecular weight of 196.59 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 83818774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).