2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid

C11H8O4 — CID 117292330

IUPAC2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid
SMILESCc1cc2ccc(C(=O)C(=O)O)cc2o1
InChIInChI=1S/C11H8O4/c1-6-4-7-2-3-8(5-9(7)15-6)10(12)11(13)14/h2-5H,1H3,(H,13,14)
InChIKeyBTUNIBPTPKOALV-UHFFFAOYSA-N
MW204.18 g/mol
LogP2.01
Rot. Bonds2

About 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid

2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid (PubChem CID 117292330) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid
PubChem CID117292330
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid
SMILESCc1cc2ccc(C(=O)C(=O)O)cc2o1
InChIInChI=1S/C11H8O4/c1-6-4-7-2-3-8(5-9(7)15-6)10(12)11(13)14/h2-5H,1H3,(H,13,14)
InChIKeyBTUNIBPTPKOALV-UHFFFAOYSA-N
XLogP2.01
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-4-methylphenyl)-2-oxoacetic acid
CID 117278225
5-(2-methyl-1-benzofuran-5-yl)furan-3-carboxylic acid
CID 82387162
2-methyl-1-benzofuran-6-thiol
CID 142143307
1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid
CID 117399405
ethane;2-methyl-1-benzofuran-6-amine
CID 168913967
2-methyl-4-oxochromene-7-carboxylic acid
CID 166609828
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
3-(2-methyl-1-benzofuran-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117357206
2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid
CID 117293081
1-(2-bromo-1-benzofuran-6-yl)ethanone
CID 83898344
N-(2-acetamidoethyl)-2-methyl-1-benzofuran-5-carboxamide
CID 72924667

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid (CID 117292330) is 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid is Cc1cc2ccc(C(=O)C(=O)O)cc2o1.
What is the InChIKey of 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid?
The InChIKey is BTUNIBPTPKOALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-6-4-7-2-3-8(5-9(7)15-6)10(12)11(13)14/h2-5H,1H3,(H,13,14).
What are the key properties of 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid?
2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid has a molecular weight of 204.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-benzofuran-6-yl)-2-oxoacetic acid is sourced from PubChem (CID 117292330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).