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

C18H16N2O4 — CID 43827259

IUPAC3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccccc1NC1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C18H16N2O4/c1-11-5-2-3-8-14(11)19-15-10-16(21)20(17(15)22)13-7-4-6-12(9-13)18(23)24/h2-9,15,19H,10H2,1H3,(H,23,24)
InChIKeyWLXHSYFDIBTSLK-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.44
Rot. Bonds4

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

3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 43827259) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID43827259
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccccc1NC1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C18H16N2O4/c1-11-5-2-3-8-14(11)19-15-10-16(21)20(17(15)22)13-7-4-6-12(9-13)18(23)24/h2-9,15,19H,10H2,1H3,(H,23,24)
InChIKeyWLXHSYFDIBTSLK-UHFFFAOYSA-N
XLogP2.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.44
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

3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827270
4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523325
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827269
2-hydroxy-4-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826781
3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 93235150
1-(3,5-dimethylphenyl)-3-(2-methylanilino)pyrrolidine-2,5-dione
CID 138958689
3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43844269
2-[4-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43827298
3-(2,3-dimethylanilino)-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
CID 43827326
4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523283
3-(2-hydroxyanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163658

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 43827259) is 3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is Cc1ccccc1NC1CC(=O)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is WLXHSYFDIBTSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-5-2-3-8-14(11)19-15-10-16(21)20(17(15)22)13-7-4-6-12(9-13)18(23)24/h2-9,15,19H,10H2,1H3,(H,23,24).
What are the key properties of 3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43827259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).