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

C10H8O3 — CID 600591

IUPAC3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyYMZTUCZCQMQFMK-UHFFFAOYSA-N
MW176.17 g/mol
LogP2.44
Rot. Bonds1

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

3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 600591) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID600591
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyYMZTUCZCQMQFMK-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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Related Compounds

3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 174597785
2-carboxy-1-benzofuran-3-olate
CID 54715094
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
3-phenyl-1-benzofuran-2-carboxylic acid
CID 13432338
3-methyl-1-benzofuran-2-carbothioamide
CID 83591316
3-methyl-N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 4570219
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
(3-methyl-1-benzofuran-2-yl)-(5-methylthiophen-2-yl)methanone
CID 28880620

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-1-benzofuran-2-carboxylic acid (CID 600591) is 3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is YMZTUCZCQMQFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 3-methyl-1-benzofuran-2-carboxylic acid?
3-methyl-1-benzofuran-2-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 3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 600591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).