4-(1,3-dioxoisoindol-2-yl)phthalic acid

C16H9NO6 — CID 168515933

IUPAC4-(1,3-dioxoisoindol-2-yl)phthalic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C16H9NO6/c18-13-9-3-1-2-4-10(9)14(19)17(13)8-5-6-11(15(20)21)12(7-8)16(22)23/h1-7H,(H,20,21)(H,22,23)
InChIKeyPIDUWBYPRGXIQI-UHFFFAOYSA-N
MW311.25 g/mol
LogP1.88
Rot. Bonds3

About 4-(1,3-dioxoisoindol-2-yl)phthalic acid

4-(1,3-dioxoisoindol-2-yl)phthalic acid (PubChem CID 168515933) has the molecular formula C16H9NO6 and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)phthalic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)phthalic acid
PubChem CID168515933
Molecular FormulaC16H9NO6
Molecular Weight311.25 g/mol
Exact Mass311.04
IUPAC Name4-(1,3-dioxoisoindol-2-yl)phthalic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C16H9NO6/c18-13-9-3-1-2-4-10(9)14(19)17(13)8-5-6-11(15(20)21)12(7-8)16(22)23/h1-7H,(H,20,21)(H,22,23)
InChIKeyPIDUWBYPRGXIQI-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

2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034
2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168518996
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168517900
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
CID 60998976
5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
CID 168519940
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
CID 130654578
5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
CID 62316839

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)phthalic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)phthalic acid (CID 168515933) is 4-(1,3-dioxoisoindol-2-yl)phthalic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)phthalic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)phthalic acid is O=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1C(=O)O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)phthalic acid?
The InChIKey is PIDUWBYPRGXIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO6/c18-13-9-3-1-2-4-10(9)14(19)17(13)8-5-6-11(15(20)21)12(7-8)16(22)23/h1-7H,(H,20,21)(H,22,23).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)phthalic acid?
4-(1,3-dioxoisoindol-2-yl)phthalic 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 4-(1,3-dioxoisoindol-2-yl)phthalic acid is sourced from PubChem (CID 168515933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).