3-(carboxymethyl)-1-benzofuran-2-carboxylic acid

C11H8O5 — CID 12589381

IUPAC3-(carboxymethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C11H8O5/c12-9(13)5-7-6-3-1-2-4-8(6)16-10(7)11(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyUYGSZXBNZPHDJG-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.76
Rot. Bonds3

About 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid

3-(carboxymethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 12589381) has the molecular formula C11H8O5 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-1-benzofuran-2-carboxylic acid
PubChem CID12589381
Molecular FormulaC11H8O5
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name3-(carboxymethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C11H8O5/c12-9(13)5-7-6-3-1-2-4-8(6)16-10(7)11(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyUYGSZXBNZPHDJG-UHFFFAOYSA-N
XLogP1.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 647499
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CID 15435
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CID 595656
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CID 38117
CID 38117
CID 121024
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CID 2507689
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CID 600591
CID 600591
CID 95808
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CID 2927343
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CID 834826
CID 834826

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid (CID 12589381) is 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid is O=C(O)Cc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is UYGSZXBNZPHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5/c12-9(13)5-7-6-3-1-2-4-8(6)16-10(7)11(14)15/h1-4H,5H2,(H,12,13)(H,14,15).
What are the key properties of 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid?
3-(carboxymethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 12589381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).