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

C12H11BrO3 — CID 2388825

IUPACethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C12H11BrO3/c1-3-15-12(14)11-7(2)9-6-8(13)4-5-10(9)16-11/h4-6H,3H2,1-2H3
InChIKeyWJZILNCGMYSKQQ-UHFFFAOYSA-N
MW283.12 g/mol
LogP3.68
Rot. Bonds2

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

ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2388825) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2388825
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Nameethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C12H11BrO3/c1-3-15-12(14)11-7(2)9-6-8(13)4-5-10(9)16-11/h4-6H,3H2,1-2H3
InChIKeyWJZILNCGMYSKQQ-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

3-Methyl-1-benzofuran-2-carboxylic acid
CID 600591
5-Bromo-2-benzofurancarboxylic acid
CID 735247
5-Bromo-7-methoxy-2-benzofurancarboxylic acid
CID 3358971
Methyl 1-benzofuran-2-carboxylate
CID 291153
Ketone,2-benzofuranyl p-bromophenyl
CID 190294
Ethyl 3-(bromomethyl)-1-benzofuran-2-carboxylate
CID 2317225
5-Bromo-1-benzofuran-2-carbaldehyde
CID 2795535
Benzofuran, 5-bromo-
CID 90015
5-Bromo-2-methyl-1-benzofuran
CID 611410
Methyl 5-bromo-1-benzofuran-2-carboxylate
CID 620341
Ethyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2307798
2-Oxo-2-phenylethyl 1-benzofuran-2-carboxylate
CID 684686

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 2388825) is ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1C.
What is the InChIKey of ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is WJZILNCGMYSKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-3-15-12(14)11-7(2)9-6-8(13)4-5-10(9)16-11/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-methyl-1-benzofuran-2-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 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2388825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).