2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid

C10H9BrO3 — CID 66688048

IUPAC2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1(CBr)Cc2ccccc2O1
InChIInChI=1S/C10H9BrO3/c11-6-10(9(12)13)5-7-3-1-2-4-8(7)14-10/h1-4H,5-6H2,(H,12,13)
InChIKeyDPUAPTNHFHSWHO-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.84
Rot. Bonds2

About 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid

2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid (PubChem CID 66688048) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid
PubChem CID66688048
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1(CBr)Cc2ccccc2O1
InChIInChI=1S/C10H9BrO3/c11-6-10(9(12)13)5-7-3-1-2-4-8(7)14-10/h1-4H,5-6H2,(H,12,13)
InChIKeyDPUAPTNHFHSWHO-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid (CID 66688048) is 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid is O=C(O)C1(CBr)Cc2ccccc2O1.
What is the InChIKey of 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is DPUAPTNHFHSWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c11-6-10(9(12)13)5-7-3-1-2-4-8(7)14-10/h1-4H,5-6H2,(H,12,13).
What are the key properties of 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid?
2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 257.08 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 66688048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).