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

C10H8O3 — CID 1092118

IUPAC2-methyl-1-benzofuran-5-carboxylic acid
SMILESCc1cc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C10H8O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-5H,1H3,(H,11,12)
InChIKeyJTNYNAOEJXGMCQ-UHFFFAOYSA-N
MW176.17 g/mol
LogP2.44
Rot. Bonds1

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

2-methyl-1-benzofuran-5-carboxylic acid (PubChem CID 1092118) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-methyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-benzofuran-5-carboxylic acid
PubChem CID1092118
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name2-methyl-1-benzofuran-5-carboxylic acid
SMILESCc1cc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C10H8O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-5H,1H3,(H,11,12)
InChIKeyJTNYNAOEJXGMCQ-UHFFFAOYSA-N
XLogP2.44
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-benzofuran-5-carboxylic acid?
The IUPAC name of 2-methyl-1-benzofuran-5-carboxylic acid (CID 1092118) is 2-methyl-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-benzofuran-5-carboxylic acid is Cc1cc2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-methyl-1-benzofuran-5-carboxylic acid?
The InChIKey is JTNYNAOEJXGMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-5H,1H3,(H,11,12).
What are the key properties of 2-methyl-1-benzofuran-5-carboxylic acid?
2-methyl-1-benzofuran-5-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 1092118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).