5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid

C11H8Br2O4 — CID 1068898

IUPAC5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCOc1c(Br)cc2c(C)c(C(=O)O)oc2c1Br
InChIInChI=1S/C11H8Br2O4/c1-4-5-3-6(12)10(16-2)7(13)9(5)17-8(4)11(14)15/h3H,1-2H3,(H,14,15)
InChIKeyKCROCFSAZNEFKQ-UHFFFAOYSA-N
MW363.99 g/mol
LogP3.97
Rot. Bonds2

About 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid

5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 1068898) has the molecular formula C11H8Br2O4 and a molecular weight of 363.99 g/mol. Its IUPAC name is 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID1068898
Molecular FormulaC11H8Br2O4
Molecular Weight363.99 g/mol
Exact Mass361.88
IUPAC Name5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCOc1c(Br)cc2c(C)c(C(=O)O)oc2c1Br
InChIInChI=1S/C11H8Br2O4/c1-4-5-3-6(12)10(16-2)7(13)9(5)17-8(4)11(14)15/h3H,1-2H3,(H,14,15)
InChIKeyKCROCFSAZNEFKQ-UHFFFAOYSA-N
XLogP3.97
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.99
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid (CID 1068898) is 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid is COc1c(Br)cc2c(C)c(C(=O)O)oc2c1Br.
What is the InChIKey of 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is KCROCFSAZNEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2O4/c1-4-5-3-6(12)10(16-2)7(13)9(5)17-8(4)11(14)15/h3H,1-2H3,(H,14,15).
What are the key properties of 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid?
5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 363.99 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 1068898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).