5-chloro-1-benzofuran-7-carboxylic acid

C9H5ClO3 — CID 14838647

IUPAC5-chloro-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2ccoc12
InChIInChI=1S/C9H5ClO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h1-4H,(H,11,12)
InChIKeyQLTJKHWDTGNPLT-UHFFFAOYSA-N
MW196.59 g/mol
LogP2.78
Rot. Bonds1

About 5-chloro-1-benzofuran-7-carboxylic acid

5-chloro-1-benzofuran-7-carboxylic acid (PubChem CID 14838647) has the molecular formula C9H5ClO3 and a molecular weight of 196.59 g/mol. Its IUPAC name is 5-chloro-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-benzofuran-7-carboxylic acid
PubChem CID14838647
Molecular FormulaC9H5ClO3
Molecular Weight196.59 g/mol
Exact Mass195.99
IUPAC Name5-chloro-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)cc2ccoc12
InChIInChI=1S/C9H5ClO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h1-4H,(H,11,12)
InChIKeyQLTJKHWDTGNPLT-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-chloro-1-benzofuran-7-carboxylic acid (CID 14838647) is 5-chloro-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-chloro-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-chloro-1-benzofuran-7-carboxylic acid is O=C(O)c1cc(Cl)cc2ccoc12.
What is the InChIKey of 5-chloro-1-benzofuran-7-carboxylic acid?
The InChIKey is QLTJKHWDTGNPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h1-4H,(H,11,12).
What are the key properties of 5-chloro-1-benzofuran-7-carboxylic acid?
5-chloro-1-benzofuran-7-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 5-chloro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 14838647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).