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

C18H16N2O5 — CID 43827269

IUPAC3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccc(O)c(NC2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)c1
InChIInChI=1S/C18H16N2O5/c1-10-5-6-15(21)13(7-10)19-14-9-16(22)20(17(14)23)12-4-2-3-11(8-12)18(24)25/h2-8,14,19,21H,9H2,1H3,(H,24,25)
InChIKeyASVMTUJJVKSXOW-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.14
Rot. Bonds4

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

3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 43827269) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID43827269
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccc(O)c(NC2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)c1
InChIInChI=1S/C18H16N2O5/c1-10-5-6-15(21)13(7-10)19-14-9-16(22)20(17(14)23)12-4-2-3-11(8-12)18(24)25/h2-8,14,19,21H,9H2,1H3,(H,24,25)
InChIKeyASVMTUJJVKSXOW-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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 43827269) is 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is Cc1ccc(O)c(NC2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)c1.
What is the InChIKey of 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is ASVMTUJJVKSXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10-5-6-15(21)13(7-10)19-14-9-16(22)20(17(14)23)12-4-2-3-11(8-12)18(24)25/h2-8,14,19,21H,9H2,1H3,(H,24,25).
What are the key properties of 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[3-(2-hydroxy-5-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-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43827269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).