3-methyl-1-benzofuran-6-carboxylic acid

C10H8O3 — CID 69362460

IUPAC3-methyl-1-benzofuran-6-carboxylic acid
SMILESCc1coc2cc(C(=O)O)ccc12
InChIInChI=1S/C10H8O3/c1-6-5-13-9-4-7(10(11)12)2-3-8(6)9/h2-5H,1H3,(H,11,12)
InChIKeyDIIOAXUEOMPSRF-UHFFFAOYSA-N
MW176.17 g/mol
LogP2.44
Rot. Bonds1

About 3-methyl-1-benzofuran-6-carboxylic acid

3-methyl-1-benzofuran-6-carboxylic acid (PubChem CID 69362460) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-methyl-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-benzofuran-6-carboxylic acid
PubChem CID69362460
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name3-methyl-1-benzofuran-6-carboxylic acid
SMILESCc1coc2cc(C(=O)O)ccc12
InChIInChI=1S/C10H8O3/c1-6-5-13-9-4-7(10(11)12)2-3-8(6)9/h2-5H,1H3,(H,11,12)
InChIKeyDIIOAXUEOMPSRF-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-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid
CID 117177757
2-(3-methyl-1-benzofuran-6-yl)propan-2-ol
CID 117204962
2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone
CID 139895176
2-methyl-4-oxochromene-7-carboxylic acid
CID 166609828
6-ethyl-3-methyl-1-benzofuran
CID 45122551
5,6-dimethyl-1-benzofuran-3-carboxylic acid
CID 75458261
3-formyl-1-benzofuran-5-carboxylic acid
CID 82404275
(NE)-N-[(3-methyl-1-benzofuran-6-yl)methylidene]hydroxylamine
CID 144840727
3-acetyl-2-methyl-1H-indole-6-carboxylic acid
CID 105470655
3-(3-methyl-1-benzofuran-6-yl)propanal
CID 117281065
3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid
CID 69410961
ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate
CID 166609325

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzofuran-6-carboxylic acid?
The IUPAC name of 3-methyl-1-benzofuran-6-carboxylic acid (CID 69362460) is 3-methyl-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 3-methyl-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 3-methyl-1-benzofuran-6-carboxylic acid is Cc1coc2cc(C(=O)O)ccc12.
What is the InChIKey of 3-methyl-1-benzofuran-6-carboxylic acid?
The InChIKey is DIIOAXUEOMPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-6-5-13-9-4-7(10(11)12)2-3-8(6)9/h2-5H,1H3,(H,11,12).
What are the key properties of 3-methyl-1-benzofuran-6-carboxylic acid?
3-methyl-1-benzofuran-6-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-6-carboxylic acid is sourced from PubChem (CID 69362460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).