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

C18H13N3O4 — CID 5239203

IUPAC3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC(n3cnc4ccccc43)C2=O)c1
InChIInChI=1S/C18H13N3O4/c22-16-9-15(20-10-19-13-6-1-2-7-14(13)20)17(23)21(16)12-5-3-4-11(8-12)18(24)25/h1-8,10,15H,9H2,(H,24,25)
InChIKeyHMNADRURGUTBSE-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.24
Rot. Bonds3

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

3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 5239203) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID5239203
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CC(n3cnc4ccccc43)C2=O)c1
InChIInChI=1S/C18H13N3O4/c22-16-9-15(20-10-19-13-6-1-2-7-14(13)20)17(23)21(16)12-5-3-4-11(8-12)18(24)25/h1-8,10,15H,9H2,(H,24,25)
InChIKeyHMNADRURGUTBSE-UHFFFAOYSA-N
XLogP2.24
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 5239203) is 3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)CC(n3cnc4ccccc43)C2=O)c1.
What is the InChIKey of 3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is HMNADRURGUTBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-16-9-15(20-10-19-13-6-1-2-7-14(13)20)17(23)21(16)12-5-3-4-11(8-12)18(24)25/h1-8,10,15H,9H2,(H,24,25).
What are the key properties of 3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 335.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzimidazol-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 5239203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).