ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate

C11H9BrO4 — CID 123486915

IUPACethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1O
InChIInChI=1S/C11H9BrO4/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5,13H,2H2,1H3
InChIKeyLLFXIUKWAJRTEF-UHFFFAOYSA-N
MW285.09 g/mol
LogP3.08
Rot. Bonds2

About ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate (PubChem CID 123486915) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
PubChem CID123486915
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Nameethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1O
InChIInChI=1S/C11H9BrO4/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5,13H,2H2,1H3
InChIKeyLLFXIUKWAJRTEF-UHFFFAOYSA-N
XLogP3.08
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate (CID 123486915) is ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1O.
What is the InChIKey of ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate?
The InChIKey is LLFXIUKWAJRTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5,13H,2H2,1H3.
What are the key properties of ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate has a molecular weight of 285.09 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 123486915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).