2-(3,5-dioxopyrrolidin-2-yl)benzoic acid

C11H9NO4 — CID 105473470

IUPAC2-(3,5-dioxopyrrolidin-2-yl)benzoic acid
SMILESO=C1CC(=O)C(c2ccccc2C(=O)O)N1
InChIInChI=1S/C11H9NO4/c13-8-5-9(14)12-10(8)6-3-1-2-4-7(6)11(15)16/h1-4,10H,5H2,(H,12,14)(H,15,16)
InChIKeyUMKOAIKTHIGRQB-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.51
Rot. Bonds2

About 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid

2-(3,5-dioxopyrrolidin-2-yl)benzoic acid (PubChem CID 105473470) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(3,5-dioxopyrrolidin-2-yl)benzoic acid
PubChem CID105473470
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-(3,5-dioxopyrrolidin-2-yl)benzoic acid
SMILESO=C1CC(=O)C(c2ccccc2C(=O)O)N1
InChIInChI=1S/C11H9NO4/c13-8-5-9(14)12-10(8)6-3-1-2-4-7(6)11(15)16/h1-4,10H,5H2,(H,12,14)(H,15,16)
InChIKeyUMKOAIKTHIGRQB-UHFFFAOYSA-N
XLogP0.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-6-oxopiperidin-2-yl)benzoic acid
CID 105495827
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2-(1-methyl-2-oxoimidazolidin-4-yl)benzoic acid
CID 105475250
2-(5-oxomorpholin-2-yl)benzoic acid
CID 115032444
2-(3-methyl-5-oxopyrazolidin-4-yl)benzoic acid
CID 57173431
2-(1-hydroxypiperidin-4-yl)benzoic acid
CID 19784857
2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
CID 172826121
2-(dioxolan-4-yl)benzoic acid
CID 87618299
2-(2-fluorocyclopropyl)benzoic acid
CID 115015568
2-(9H-fluoren-9-yl)benzoic acid
CID 12794496
2-(2-bicyclo[2.2.1]hept-5-enyl)benzoic acid
CID 23025177
2-(3-bromocyclopentyl)benzoic acid
CID 151009009

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid?
The IUPAC name of 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid (CID 105473470) is 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid.
What is the SMILES notation for 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid?
The canonical SMILES for 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid is O=C1CC(=O)C(c2ccccc2C(=O)O)N1.
What is the InChIKey of 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid?
The InChIKey is UMKOAIKTHIGRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-8-5-9(14)12-10(8)6-3-1-2-4-7(6)11(15)16/h1-4,10H,5H2,(H,12,14)(H,15,16).
What are the key properties of 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid?
2-(3,5-dioxopyrrolidin-2-yl)benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxopyrrolidin-2-yl)benzoic acid is sourced from PubChem (CID 105473470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).