2-carboxy-1-benzofuran-3-olate

C9H5O4- — CID 54715094

IUPAC2-carboxy-1-benzofuran-3-olate
SMILESO=C(O)c1oc2ccccc2c1[O-]
InChIInChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4,10H,(H,11,12)/p-1
InChIKeyRFYXCNWJGXDJIV-UHFFFAOYSA-M
MW177.13 g/mol
LogP1.20
Rot. Bonds1

About 2-carboxy-1-benzofuran-3-olate

2-carboxy-1-benzofuran-3-olate (PubChem CID 54715094) has the molecular formula C9H5O4- and a molecular weight of 177.13 g/mol. Its IUPAC name is 2-carboxy-1-benzofuran-3-olate.

Molecular Properties

Compound Name2-carboxy-1-benzofuran-3-olate
PubChem CID54715094
Molecular FormulaC9H5O4-
Molecular Weight177.13 g/mol
Exact Mass177.02
IUPAC Name2-carboxy-1-benzofuran-3-olate
SMILESO=C(O)c1oc2ccccc2c1[O-]
InChIInChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4,10H,(H,11,12)/p-1
InChIKeyRFYXCNWJGXDJIV-UHFFFAOYSA-M
XLogP1.20
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
3-phenyl-1-benzofuran-2-carboxylic acid
CID 13432338
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
3-pyrrol-1-yl-1-benzofuran-2-carboxylic acid
CID 614848
3-chlorosulfonyl-1-benzofuran-2-carboxylic acid
CID 155233697
3-(sulfonylamino)-1-benzofuran-2-carboxylic acid
CID 141349937
1-(2-acetyl-1-benzofuran-3-yl)ethanone
CID 11637030
3-[(4-fluorophenoxy)methyl]-1-benzofuran-2-carboxylic acid
CID 28943189
3-(aminomethyl)-1-benzofuran-2-carboxamide
CID 47003249
2-amino-1-benzofuran-3-carboxylic acid
CID 83449008
2-chloro-1-benzofuran-3-carboxylic acid
CID 83818774

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-1-benzofuran-3-olate?
The IUPAC name of 2-carboxy-1-benzofuran-3-olate (CID 54715094) is 2-carboxy-1-benzofuran-3-olate.
What is the SMILES notation for 2-carboxy-1-benzofuran-3-olate?
The canonical SMILES for 2-carboxy-1-benzofuran-3-olate is O=C(O)c1oc2ccccc2c1[O-].
What is the InChIKey of 2-carboxy-1-benzofuran-3-olate?
The InChIKey is RFYXCNWJGXDJIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4,10H,(H,11,12)/p-1.
What are the key properties of 2-carboxy-1-benzofuran-3-olate?
2-carboxy-1-benzofuran-3-olate has a molecular weight of 177.13 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-1-benzofuran-3-olate is sourced from PubChem (CID 54715094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).