3-bromo-2-methyl-1-benzofuran-5-carboxylic acid

C10H7BrO3 — CID 69362044

IUPAC3-bromo-2-methyl-1-benzofuran-5-carboxylic acid
SMILESCc1oc2ccc(C(=O)O)cc2c1Br
InChIInChI=1S/C10H7BrO3/c1-5-9(11)7-4-6(10(12)13)2-3-8(7)14-5/h2-4H,1H3,(H,12,13)
InChIKeyCVATUHPLVKMWFO-UHFFFAOYSA-N
MW255.07 g/mol
LogP3.20
Rot. Bonds1

About 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid

3-bromo-2-methyl-1-benzofuran-5-carboxylic acid (PubChem CID 69362044) has the molecular formula C10H7BrO3 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-1-benzofuran-5-carboxylic acid
PubChem CID69362044
Molecular FormulaC10H7BrO3
Molecular Weight255.07 g/mol
Exact Mass253.96
IUPAC Name3-bromo-2-methyl-1-benzofuran-5-carboxylic acid
SMILESCc1oc2ccc(C(=O)O)cc2c1Br
InChIInChI=1S/C10H7BrO3/c1-5-9(11)7-4-6(10(12)13)2-3-8(7)14-5/h2-4H,1H3,(H,12,13)
InChIKeyCVATUHPLVKMWFO-UHFFFAOYSA-N
XLogP3.20
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
CID 168954925
7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid
CID 76956149
5-amino-2-methyl-1-benzofuran-3-carboxylic acid
CID 130670349
4-bromo-5-fluoro-1-benzofuran-2-carboxylic acid
CID 83679343
2-methyl-4-oxochromene-7-carboxylic acid
CID 166609828
5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid
CID 12825848
3-methyl-1-benzofuran-6-carboxylic acid
CID 69362460
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
CID 126484786
3-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]benzoic acid
CID 167810781
5-oxochromeno[2,3-c]pyridine-7-carboxylic acid
CID 121468128
4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid
CID 21425809
9-oxo-5,7-di(propan-2-yl)xanthene-2-carboxylic acid
CID 12825847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid (CID 69362044) is 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid is Cc1oc2ccc(C(=O)O)cc2c1Br.
What is the InChIKey of 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid?
The InChIKey is CVATUHPLVKMWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO3/c1-5-9(11)7-4-6(10(12)13)2-3-8(7)14-5/h2-4H,1H3,(H,12,13).
What are the key properties of 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid?
3-bromo-2-methyl-1-benzofuran-5-carboxylic acid has a molecular weight of 255.07 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 69362044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).