7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid

C11H10O5 — CID 3083579

IUPAC7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid
SMILESCOc1c(C)cc(C(=O)O)c2c1C(=O)OC2
InChIInChI=1S/C11H10O5/c1-5-3-6(10(12)13)7-4-16-11(14)8(7)9(5)15-2/h3H,4H2,1-2H3,(H,12,13)
InChIKeyLEHYHKDJJLQWJA-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.37
Rot. Bonds2

About 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid

7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid (PubChem CID 3083579) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid
PubChem CID3083579
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid
SMILESCOc1c(C)cc(C(=O)O)c2c1C(=O)OC2
InChIInChI=1S/C11H10O5/c1-5-3-6(10(12)13)7-4-16-11(14)8(7)9(5)15-2/h3H,4H2,1-2H3,(H,12,13)
InChIKeyLEHYHKDJJLQWJA-UHFFFAOYSA-N
XLogP1.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid?
The IUPAC name of 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid (CID 3083579) is 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid.
What is the SMILES notation for 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid?
The canonical SMILES for 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid is COc1c(C)cc(C(=O)O)c2c1C(=O)OC2.
What is the InChIKey of 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid?
The InChIKey is LEHYHKDJJLQWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-5-3-6(10(12)13)7-4-16-11(14)8(7)9(5)15-2/h3H,4H2,1-2H3,(H,12,13).
What are the key properties of 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid?
7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid is sourced from PubChem (CID 3083579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).