methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate

C11H9BrO3 — CID 139561433

IUPACmethyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2occ(C)c2c1
InChIInChI=1S/C11H9BrO3/c1-6-5-15-10-8(6)3-7(4-9(10)12)11(13)14-2/h3-5H,1-2H3
InChIKeyXXYFCBJJPNEMLS-UHFFFAOYSA-N
MW269.09 g/mol
LogP3.29
Rot. Bonds1

About methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate

methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate (PubChem CID 139561433) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate
PubChem CID139561433
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Namemethyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2occ(C)c2c1
InChIInChI=1S/C11H9BrO3/c1-6-5-15-10-8(6)3-7(4-9(10)12)11(13)14-2/h3-5H,1-2H3
InChIKeyXXYFCBJJPNEMLS-UHFFFAOYSA-N
XLogP3.29
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 7-bromo-5-methoxy-1-benzofuran-3-carboxylate
CID 165469253
7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate
CID 159868625
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
methyl 2,4-dimethylfuran-3-carboxylate
CID 13102221
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849
methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
CID 138495450
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate (CID 139561433) is methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate is COC(=O)c1cc(Br)c2occ(C)c2c1.
What is the InChIKey of methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate?
The InChIKey is XXYFCBJJPNEMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-6-5-15-10-8(6)3-7(4-9(10)12)11(13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate?
methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate has a molecular weight of 269.09 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate is sourced from PubChem (CID 139561433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).