2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid

C12H11NO5 — CID 2208969

IUPAC2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H11NO5/c1-18-5-4-13-10(14)8-3-2-7(12(16)17)6-9(8)11(13)15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyHREYQVXEFODUIB-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.63
Rot. Bonds4

About 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 2208969) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID2208969
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H11NO5/c1-18-5-4-13-10(14)8-3-2-7(12(16)17)6-9(8)11(13)15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyHREYQVXEFODUIB-UHFFFAOYSA-N
XLogP0.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 2208969) is 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid is COCCN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is HREYQVXEFODUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-18-5-4-13-10(14)8-3-2-7(12(16)17)6-9(8)11(13)15/h2-3,6H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 2208969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).