5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid

C11H9BrO4 — CID 744751

IUPAC5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCOc1cc2oc(C(=O)O)c(C)c2cc1Br
InChIInChI=1S/C11H9BrO4/c1-5-6-3-7(12)9(15-2)4-8(6)16-10(5)11(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyZTBDHNNWJHIQRX-UHFFFAOYSA-N
MW285.09 g/mol
LogP3.21
Rot. Bonds2

About 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid

5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 744751) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID744751
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCOc1cc2oc(C(=O)O)c(C)c2cc1Br
InChIInChI=1S/C11H9BrO4/c1-5-6-3-7(12)9(15-2)4-8(6)16-10(5)11(13)14/h3-4H,1-2H3,(H,13,14)
InChIKeyZTBDHNNWJHIQRX-UHFFFAOYSA-N
XLogP3.21
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid (CID 744751) is 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid is COc1cc2oc(C(=O)O)c(C)c2cc1Br.
What is the InChIKey of 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is ZTBDHNNWJHIQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-5-6-3-7(12)9(15-2)4-8(6)16-10(5)11(13)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid?
5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 285.09 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 744751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).