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

C18H16N2O5 — CID 43827270

IUPAC3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1cc(O)ccc1NC1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C18H16N2O5/c1-10-7-13(21)5-6-14(10)19-15-9-16(22)20(17(15)23)12-4-2-3-11(8-12)18(24)25/h2-8,15,19,21H,9H2,1H3,(H,24,25)
InChIKeyGPCLZHCNTABPEE-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.14
Rot. Bonds4

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

3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 43827270) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID43827270
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1cc(O)ccc1NC1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C18H16N2O5/c1-10-7-13(21)5-6-14(10)19-15-9-16(22)20(17(15)23)12-4-2-3-11(8-12)18(24)25/h2-8,15,19,21H,9H2,1H3,(H,24,25)
InChIKeyGPCLZHCNTABPEE-UHFFFAOYSA-N
XLogP2.14
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827269
3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 93235150
4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827244
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
3-(2,3-dimethylanilino)-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
CID 43827326
3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43844269
4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523283
2-hydroxy-4-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826781
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523325
3-[2,5-dioxo-3-[3-(2-oxopyrrolidin-1-yl)anilino]pyrrolidin-1-yl]benzoic acid
CID 47023260

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 43827270) is 3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is Cc1cc(O)ccc1NC1CC(=O)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is GPCLZHCNTABPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10-7-13(21)5-6-14(10)19-15-9-16(22)20(17(15)23)12-4-2-3-11(8-12)18(24)25/h2-8,15,19,21H,9H2,1H3,(H,24,25).
What are the key properties of 3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43827270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).