2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid

C10H9BrO3 — CID 117273260

IUPAC2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC1=C(C(=O)O)CCc2oc(Br)cc21
InChIInChI=1S/C10H9BrO3/c1-5-6(10(12)13)2-3-8-7(5)4-9(11)14-8/h4H,2-3H2,1H3,(H,12,13)
InChIKeyMHZUQQYONRWFLU-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.85
Rot. Bonds1

About 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid

2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 117273260) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID117273260
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC1=C(C(=O)O)CCc2oc(Br)cc21
InChIInChI=1S/C10H9BrO3/c1-5-6(10(12)13)2-3-8-7(5)4-9(11)14-8/h4H,2-3H2,1H3,(H,12,13)
InChIKeyMHZUQQYONRWFLU-UHFFFAOYSA-N
XLogP2.85
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid (CID 117273260) is 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid is CC1=C(C(=O)O)CCc2oc(Br)cc21.
What is the InChIKey of 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is MHZUQQYONRWFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-5-6(10(12)13)2-3-8-7(5)4-9(11)14-8/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid?
2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 257.08 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 117273260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).