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

C11H7NO6 — CID 676833

IUPAC2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)CN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C11H7NO6/c13-8(14)4-12-9(15)6-2-1-5(11(17)18)3-7(6)10(12)16/h1-3H,4H2,(H,13,14)(H,17,18)
InChIKeyRPFFHROJAGNUIW-UHFFFAOYSA-N
MW249.18 g/mol
LogP0.07
Rot. Bonds3

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

2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 676833) has the molecular formula C11H7NO6 and a molecular weight of 249.18 g/mol. Its IUPAC name is 2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID676833
Molecular FormulaC11H7NO6
Molecular Weight249.18 g/mol
Exact Mass249.03
IUPAC Name2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)CN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C11H7NO6/c13-8(14)4-12-9(15)6-2-1-5(11(17)18)3-7(6)10(12)16/h1-3H,4H2,(H,13,14)(H,17,18)
InChIKeyRPFFHROJAGNUIW-UHFFFAOYSA-N
XLogP0.07
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 50.07
H-Bond Donors ≤ 52
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-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 676833) is 2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)CN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is RPFFHROJAGNUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO6/c13-8(14)4-12-9(15)6-2-1-5(11(17)18)3-7(6)10(12)16/h1-3H,4H2,(H,13,14)(H,17,18).
What are the key properties of 2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 249.18 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 676833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).