2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid

C17H8N2O6 — CID 747722

IUPAC2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C17H8N2O6/c20-13-9-3-1-2-4-10(9)14(21)18(13)19-15(22)11-6-5-8(17(24)25)7-12(11)16(19)23/h1-7H,(H,24,25)
InChIKeyMIRDJUCPIRTWLN-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.19
Rot. Bonds2

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

2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 747722) has the molecular formula C17H8N2O6 and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID747722
Molecular FormulaC17H8N2O6
Molecular Weight336.26 g/mol
Exact Mass336.04
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C17H8N2O6/c20-13-9-3-1-2-4-10(9)14(21)18(13)19-15(22)11-6-5-8(17(24)25)7-12(11)16(19)23/h1-7H,(H,24,25)
InChIKeyMIRDJUCPIRTWLN-UHFFFAOYSA-N
XLogP1.19
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.19
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-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid (CID 747722) is 2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is MIRDJUCPIRTWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N2O6/c20-13-9-3-1-2-4-10(9)14(21)18(13)19-15(22)11-6-5-8(17(24)25)7-12(11)16(19)23/h1-7H,(H,24,25).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 336.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 747722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).