[4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate

C12H11NO4 — CID 817953

IUPAC[4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H11NO4/c1-8(14)17-10-4-2-9(3-5-10)13-11(15)6-7-12(13)16/h2-5H,6-7H2,1H3
InChIKeyJDXLEIIPVDNEHV-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.27
Rot. Bonds2

About [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate

[4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate (PubChem CID 817953) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
PubChem CID817953
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name[4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H11NO4/c1-8(14)17-10-4-2-9(3-5-10)13-11(15)6-7-12(13)16/h2-5H,6-7H2,1H3
InChIKeyJDXLEIIPVDNEHV-UHFFFAOYSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate (CID 817953) is [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate.
What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
The InChIKey is JDXLEIIPVDNEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8(14)17-10-4-2-9(3-5-10)13-11(15)6-7-12(13)16/h2-5H,6-7H2,1H3.
What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate?
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate has a molecular weight of 233.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate is sourced from PubChem (CID 817953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).