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

C13H9NO6 — CID 71357184

IUPAC4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)C=C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C13H9NO6/c15-10-5-8(6-11(16)17)12(18)14(10)9-3-1-7(2-4-9)13(19)20/h1-4,6H,5H2,(H,16,17)(H,19,20)
InChIKeyBLNXETCZWAIVFA-UHFFFAOYSA-N
MW275.22 g/mol
LogP0.66
Rot. Bonds3

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

4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 71357184) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is 4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID71357184
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)C=C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C13H9NO6/c15-10-5-8(6-11(16)17)12(18)14(10)9-3-1-7(2-4-9)13(19)20/h1-4,6H,5H2,(H,16,17)(H,19,20)
InChIKeyBLNXETCZWAIVFA-UHFFFAOYSA-N
XLogP0.66
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 71357184) is 4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)C=C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is BLNXETCZWAIVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6/c15-10-5-8(6-11(16)17)12(18)14(10)9-3-1-7(2-4-9)13(19)20/h1-4,6H,5H2,(H,16,17)(H,19,20).
What are the key properties of 4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 275.22 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 71357184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).