2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid

C17H11NO6 — CID 2207412

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C17H11NO6/c19-15-11-3-2-10(17(21)22)6-12(11)16(20)18(15)7-9-1-4-13-14(5-9)24-8-23-13/h1-6H,7-8H2,(H,21,22)
InChIKeyCOYDYKNLILNQLI-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.91
Rot. Bonds3

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

2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 2207412) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID2207412
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C17H11NO6/c19-15-11-3-2-10(17(21)22)6-12(11)16(20)18(15)7-9-1-4-13-14(5-9)24-8-23-13/h1-6H,7-8H2,(H,21,22)
InChIKeyCOYDYKNLILNQLI-UHFFFAOYSA-N
XLogP1.91
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 2207412) is 2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is COYDYKNLILNQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c19-15-11-3-2-10(17(21)22)6-12(11)16(20)18(15)7-9-1-4-13-14(5-9)24-8-23-13/h1-6H,7-8H2,(H,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 325.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 2207412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).