2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C16H9NO6 — CID 728460

IUPAC2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C16H9NO6/c18-13-11-6-3-9(16(22)23)7-12(11)14(19)17(13)10-4-1-8(2-5-10)15(20)21/h1-7H,(H,20,21)(H,22,23)
InChIKeyPRBOQCWKGNKHPS-UHFFFAOYSA-N
MW311.25 g/mol
LogP1.88
Rot. Bonds3

About 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 728460) has the molecular formula C16H9NO6 and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID728460
Molecular FormulaC16H9NO6
Molecular Weight311.25 g/mol
Exact Mass311.04
IUPAC Name2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C16H9NO6/c18-13-11-6-3-9(16(22)23)7-12(11)14(19)17(13)10-4-1-8(2-5-10)15(20)21/h1-7H,(H,20,21)(H,22,23)
InChIKeyPRBOQCWKGNKHPS-UHFFFAOYSA-N
XLogP1.88
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 784235
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 746816
1,3-Dioxo-2-{4-[(2-oxo-2-phenylethoxy)carbonyl]phenyl}isoindoline-5-carboxylic acid
CID 570285
Carboxyebselen
CID 192654
5-[(2-Tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 1043257
2-(naphthalen-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 690727
4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-benzoic acid
CID 716763
1,3-Dioxo-2-(4-sulfamoylphenyl)isoindoline-5-carboxylic acid
CID 869630
2-Oxindole-5-carboxylic acid
CID 2773318

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 728460) is 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is PRBOQCWKGNKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO6/c18-13-11-6-3-9(16(22)23)7-12(11)14(19)17(13)10-4-1-8(2-5-10)15(20)21/h1-7H,(H,20,21)(H,22,23).
What are the key properties of 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 311.25 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 728460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).