2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid

C14H13NO4 — CID 110458292

IUPAC2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCc1ccc(/C=C2\CC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C14H13NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-6H,7-8H2,1H3,(H,17,18)/b11-6+
InChIKeyDHXNMOWJWSRPCU-IZZDOVSWSA-N
MW259.26 g/mol
LogP1.22
Rot. Bonds3

About 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 110458292) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID110458292
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCc1ccc(/C=C2\CC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C14H13NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-6H,7-8H2,1H3,(H,17,18)/b11-6+
InChIKeyDHXNMOWJWSRPCU-IZZDOVSWSA-N
XLogP1.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 110458292) is 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid is Cc1ccc(/C=C2\CC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is DHXNMOWJWSRPCU-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-6H,7-8H2,1H3,(H,17,18)/b11-6+.
What are the key properties of 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 259.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(4-methylphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 110458292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).