7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

C10H9BrO4 — CID 83903921

IUPAC7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC1Cc2cc(C(=O)O)c(O)c(Br)c2O1
InChIInChI=1S/C10H9BrO4/c1-4-2-5-3-6(10(13)14)8(12)7(11)9(5)15-4/h3-4,12H,2H2,1H3,(H,13,14)
InChIKeyDFZNFYYGBDHDOK-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.18
Rot. Bonds1

About 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 83903921) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID83903921
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC1Cc2cc(C(=O)O)c(O)c(Br)c2O1
InChIInChI=1S/C10H9BrO4/c1-4-2-5-3-6(10(13)14)8(12)7(11)9(5)15-4/h3-4,12H,2H2,1H3,(H,13,14)
InChIKeyDFZNFYYGBDHDOK-UHFFFAOYSA-N
XLogP2.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 83903921) is 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is CC1Cc2cc(C(=O)O)c(O)c(Br)c2O1.
What is the InChIKey of 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is DFZNFYYGBDHDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-4-2-5-3-6(10(13)14)8(12)7(11)9(5)15-4/h3-4,12H,2H2,1H3,(H,13,14).
What are the key properties of 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 273.08 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 83903921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).