4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

C17H13ClN2O4 — CID 2851413

IUPAC4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C17H13ClN2O4/c18-11-3-5-12(6-4-11)19-14-9-15(21)20(16(14)22)13-7-1-10(2-8-13)17(23)24/h1-8,14,19H,9H2,(H,23,24)
InChIKeyKBFPUUYIBBJCDE-UHFFFAOYSA-N
MW344.75 g/mol
LogP2.78
Rot. Bonds4

About 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 2851413) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID2851413
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C17H13ClN2O4/c18-11-3-5-12(6-4-11)19-14-9-15(21)20(16(14)22)13-7-1-10(2-8-13)17(23)24/h1-8,14,19H,9H2,(H,23,24)
InChIKeyKBFPUUYIBBJCDE-UHFFFAOYSA-N
XLogP2.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.78
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 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 2851413) is 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(Nc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is KBFPUUYIBBJCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c18-11-3-5-12(6-4-11)19-14-9-15(21)20(16(14)22)13-7-1-10(2-8-13)17(23)24/h1-8,14,19H,9H2,(H,23,24).
What are the key properties of 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 344.75 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 2851413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).