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

C18H16N2O4 — CID 43827252

IUPAC4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCN(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C18H16N2O4/c1-19(13-5-3-2-4-6-13)15-11-16(21)20(17(15)22)14-9-7-12(8-10-14)18(23)24/h2-10,15H,11H2,1H3,(H,23,24)
InChIKeyCAEQQYVKMPIQKN-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.15
Rot. Bonds4

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

4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 43827252) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID43827252
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCN(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C18H16N2O4/c1-19(13-5-3-2-4-6-13)15-11-16(21)20(17(15)22)14-9-7-12(8-10-14)18(23)24/h2-10,15H,11H2,1H3,(H,23,24)
InChIKeyCAEQQYVKMPIQKN-UHFFFAOYSA-N
XLogP2.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827280
4-[3-(N-ethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827253
(3S)-3-(N-methylanilino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7394441
4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
CID 2973798
4-[(3R)-2,5-dioxo-3-[(1S)-1-phenylethyl]pyrrolidin-1-yl]benzoic acid
CID 1250566
(3S)-1-(4-fluorophenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
CID 931022
4-[(3S)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 710147
(3S)-1-(4-ethoxyphenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione
CID 930931
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 3710802
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523283

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 43827252) is 4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is CN(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is CAEQQYVKMPIQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-19(13-5-3-2-4-6-13)15-11-16(21)20(17(15)22)14-9-7-12(8-10-14)18(23)24/h2-10,15H,11H2,1H3,(H,23,24).
What are the key properties of 4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43827252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).