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

C11H9NO4 — CID 692331

IUPAC3-(2,5-dioxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C11H9NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyBEQRYKGDEGNALQ-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.04
Rot. Bonds2

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

3-(2,5-dioxopyrrolidin-1-yl)benzoic acid (PubChem CID 692331) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)benzoic acid
PubChem CID692331
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C11H9NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyBEQRYKGDEGNALQ-UHFFFAOYSA-N
XLogP1.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phthalanilic acid
CID 78458
3'-Methylphthalanilic acid
CID 6821
3-(Dimethylamino)benzoic acid
CID 66837
m-Maleimidobenzoyl-N-hydroxysuccinimide
CID 93861
3-Acetamidobenzoic acid
CID 48847
4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
Benzoic acid, 2-((acetylmethyl)amino)-
CID 793024
3-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 3240794
3-(2,5-Dihydro-2,5-dioxo(1H)-pyrrole-1-yl)benzoic acid
CID 86926
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
Benzoic acid, 2-[(diphenylamino)carbonyl]-
CID 231357

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid (CID 692331) is 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
The InChIKey is BEQRYKGDEGNALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-3,6H,4-5H2,(H,15,16).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid?
3-(2,5-dioxopyrrolidin-1-yl)benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 692331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).