ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate

C12H11BrO3 — CID 107287190

IUPACethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c(C)ccc(Br)c12
InChIInChI=1S/C12H11BrO3/c1-3-15-12(14)8-6-16-11-7(2)4-5-9(13)10(8)11/h4-6H,3H2,1-2H3
InChIKeyQZQMXHNWJXURSK-UHFFFAOYSA-N
MW283.12 g/mol
LogP3.68
Rot. Bonds2

About ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate

ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate (PubChem CID 107287190) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate
PubChem CID107287190
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Nameethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c(C)ccc(Br)c12
InChIInChI=1S/C12H11BrO3/c1-3-15-12(14)8-6-16-11-7(2)4-5-9(13)10(8)11/h4-6H,3H2,1-2H3
InChIKeyQZQMXHNWJXURSK-UHFFFAOYSA-N
XLogP3.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-methyl-1-benzofuran-3-carboxylate
CID 175669045
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 4-bromo-3-hydroxy-1H-indole-2-carboxylate
CID 54708469
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate (CID 107287190) is ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1coc2c(C)ccc(Br)c12.
What is the InChIKey of ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate?
The InChIKey is QZQMXHNWJXURSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-3-15-12(14)8-6-16-11-7(2)4-5-9(13)10(8)11/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate?
ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate has a molecular weight of 283.12 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-7-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 107287190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).