ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate

C12H11BrO3 — CID 2317225

IUPACethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CBr
InChIInChI=1S/C12H11BrO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7H2,1H3
InChIKeyAHTASHQCOAXTTF-UHFFFAOYSA-N
MW283.12 g/mol
LogP3.50
Rot. Bonds3

About ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate

ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate (PubChem CID 2317225) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate
PubChem CID2317225
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Nameethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CBr
InChIInChI=1S/C12H11BrO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7H2,1H3
InChIKeyAHTASHQCOAXTTF-UHFFFAOYSA-N
XLogP3.50
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate (CID 2317225) is ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate?
The InChIKey is AHTASHQCOAXTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate?
ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate has a molecular weight of 283.12 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2317225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).