2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid

C10H8O6 — CID 117321217

IUPAC2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
SMILESCOc1ccc2c(c1C(=O)C(=O)O)OCO2
InChIInChI=1S/C10H8O6/c1-14-5-2-3-6-9(16-4-15-6)7(5)8(11)10(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyYGFVOBSDVHAQEP-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.69
Rot. Bonds3

About 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid

2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid (PubChem CID 117321217) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
PubChem CID117321217
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
SMILESCOc1ccc2c(c1C(=O)C(=O)O)OCO2
InChIInChI=1S/C10H8O6/c1-14-5-2-3-6-9(16-4-15-6)7(5)8(11)10(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyYGFVOBSDVHAQEP-UHFFFAOYSA-N
XLogP0.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 84675883
5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117411816
9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
CID 141238294
5-iodo-1,3-benzodioxole-4-carboxylic acid
CID 53382439
2-(5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117300233
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
5-methoxy-4-methyl-1,3-benzodioxole;5-methoxy-6-methyl-1,3-benzodioxole
CID 158028962
methyl 7-methoxy-1,3-benzodioxole-4-carboxylate
CID 19967040

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid (CID 117321217) is 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid is COc1ccc2c(c1C(=O)C(=O)O)OCO2.
What is the InChIKey of 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid?
The InChIKey is YGFVOBSDVHAQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6/c1-14-5-2-3-6-9(16-4-15-6)7(5)8(11)10(12)13/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid?
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid has a molecular weight of 224.17 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 117321217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).