5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid

C18H13ClN2O7 — CID 43860997

IUPAC5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)CC(Nc3ccc(Cl)cc3O)C2=O)c1
InChIInChI=1S/C18H13ClN2O7/c19-10-1-2-12(14(22)6-10)20-13-7-15(23)21(16(13)24)11-4-8(17(25)26)3-9(5-11)18(27)28/h1-6,13,20,22H,7H2,(H,25,26)(H,27,28)
InChIKeyKRWXTJGAPPXEBS-UHFFFAOYSA-N
MW404.76 g/mol
LogP2.19
Rot. Bonds5

About 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid

5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 43860997) has the molecular formula C18H13ClN2O7 and a molecular weight of 404.76 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID43860997
Molecular FormulaC18H13ClN2O7
Molecular Weight404.76 g/mol
Exact Mass404.04
IUPAC Name5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)CC(Nc3ccc(Cl)cc3O)C2=O)c1
InChIInChI=1S/C18H13ClN2O7/c19-10-1-2-12(14(22)6-10)20-13-7-15(23)21(16(13)24)11-4-8(17(25)26)3-9(5-11)18(27)28/h1-6,13,20,22H,7H2,(H,25,26)(H,27,28)
InChIKeyKRWXTJGAPPXEBS-UHFFFAOYSA-N
XLogP2.19
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.76
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860705
5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43861018
4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2851413
5-[3-(4-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43861033
3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827270
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827269
2-hydroxy-4-[3-(2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826786
5-[2,5-dioxo-3-(2,4,5-trichloroanilino)pyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860920
4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827244
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
5-[3-(2,6-dichloroanilino)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860918
3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 93235150

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid (CID 43860997) is 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)CC(Nc3ccc(Cl)cc3O)C2=O)c1.
What is the InChIKey of 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is KRWXTJGAPPXEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O7/c19-10-1-2-12(14(22)6-10)20-13-7-15(23)21(16(13)24)11-4-8(17(25)26)3-9(5-11)18(27)28/h1-6,13,20,22H,7H2,(H,25,26)(H,27,28).
What are the key properties of 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 404.76 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 43860997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).