[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate

C13H13NO4 — CID 6429786

IUPAC[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(C)CC(=O)NC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)18-10-5-3-9(4-6-10)13(2)7-11(16)14-12(13)17/h3-6H,7H2,1-2H3,(H,14,16,17)
InChIKeyDGEYRUVEGABFCW-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.92
Rot. Bonds2

About [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate

[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate (PubChem CID 6429786) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate
PubChem CID6429786
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(C)CC(=O)NC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)18-10-5-3-9(4-6-10)13(2)7-11(16)14-12(13)17/h3-6H,7H2,1-2H3,(H,14,16,17)
InChIKeyDGEYRUVEGABFCW-UHFFFAOYSA-N
XLogP0.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate?
The IUPAC name of [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate (CID 6429786) is [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate?
The canonical SMILES for [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate is CC(=O)Oc1ccc(C2(C)CC(=O)NC2=O)cc1.
What is the InChIKey of [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate?
The InChIKey is DGEYRUVEGABFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)18-10-5-3-9(4-6-10)13(2)7-11(16)14-12(13)17/h3-6H,7H2,1-2H3,(H,14,16,17).
What are the key properties of [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate?
[4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate has a molecular weight of 247.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-2,5-dioxopyrrolidin-3-yl)phenyl] acetate is sourced from PubChem (CID 6429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).