3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid

C10H10O4 — CID 938222

IUPAC3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(=O)CCC2
InChIInChI=1S/C10H10O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H2,1H3,(H,12,13)
InChIKeyZPTMWVDSVJOEEB-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.81
Rot. Bonds1

About 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid

3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid (PubChem CID 938222) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
PubChem CID938222
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(=O)CCC2
InChIInChI=1S/C10H10O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H2,1H3,(H,12,13)
InChIKeyZPTMWVDSVJOEEB-UHFFFAOYSA-N
XLogP1.81
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
CID 753911
4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
CID 713937
3,4,6,7,8,9-Hexahydro-2H-dibenzofuran-1-one
CID 766502
Furantetracarboxylic acid
CID 237617
3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid
CID 2770986
2,3-Benzofurandicarboxylic acid
CID 589497
2-Benzofurancarboxylicacid,4,5,6,7-tetrahydro-4-(hydroxyimino)-3-methyl-
CID 6052920
3-Methyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid methyl ester
CID 936437
4-Hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid
CID 663241
(2,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-yl)-acetic acid
CID 539586
3-Carboxy-4-methyl-5-(1-hydroxypropyl)-2-furanpropionic acid
CID 129725053
Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
CID 14494063

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid (CID 938222) is 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The InChIKey is ZPTMWVDSVJOEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 938222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).