5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid

C11H10O6 — CID 13221162

IUPAC5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)OC2=O
InChIInChI=1S/C11H10O6/c1-15-7-3-5-6(4-8(7)16-2)11(14)17-9(5)10(12)13/h3-4,9H,1-2H3,(H,12,13)
InChIKeyLYWMYRUYNNBFKD-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.00
Rot. Bonds3

About 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid

5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid (PubChem CID 13221162) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
PubChem CID13221162
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)OC2=O
InChIInChI=1S/C11H10O6/c1-15-7-3-5-6(4-8(7)16-2)11(14)17-9(5)10(12)13/h3-4,9H,1-2H3,(H,12,13)
InChIKeyLYWMYRUYNNBFKD-UHFFFAOYSA-N
XLogP1.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylic acid
CID 139835192
ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
CID 76526167
(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide
CID 162060424
2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid
CID 170585768
6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid
CID 10778296
3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one
CID 102533829
ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate
CID 139835190
(3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5,6-dimethoxy-3H-2-benzofuran-1-one
CID 57409059
4,5,12,13-tetramethoxytetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-8,16-dione
CID 137412659
1-(5,6-dimethoxy-3-methyl-1-phenyl-1H-inden-2-yl)ethanone
CID 71600610
dimethyl 2-oxo-5-(2,4,5-trimethoxyphenyl)oxolane-3,4-dicarboxylate
CID 3840659
2,3-dimethoxy-9,10-dihydrophenanthrene-9-carboxylic acid
CID 70535600

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid (CID 13221162) is 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid is COc1cc2c(cc1OC)C(C(=O)O)OC2=O.
What is the InChIKey of 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid?
The InChIKey is LYWMYRUYNNBFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-15-7-3-5-6(4-8(7)16-2)11(14)17-9(5)10(12)13/h3-4,9H,1-2H3,(H,12,13).
What are the key properties of 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid?
5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid has a molecular weight of 238.19 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid is sourced from PubChem (CID 13221162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).