[3-(1,3-dioxoisoindol-2-yl)phenyl] acetate

C16H11NO4 — CID 902548

IUPAC[3-(1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H11NO4/c1-10(18)21-12-6-4-5-11(9-12)17-15(19)13-7-2-3-8-14(13)16(17)20/h2-9H,1H3
InChIKeyPNUHLEIUVXWCAN-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.41
Rot. Bonds2

About [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate

[3-(1,3-dioxoisoindol-2-yl)phenyl] acetate (PubChem CID 902548) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)phenyl] acetate
PubChem CID902548
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H11NO4/c1-10(18)21-12-6-4-5-11(9-12)17-15(19)13-7-2-3-8-14(13)16(17)20/h2-9H,1H3
InChIKeyPNUHLEIUVXWCAN-UHFFFAOYSA-N
XLogP2.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.41
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 [3-(1,3-dioxoisoindol-2-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 [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate (CID 902548) is [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate?
The InChIKey is PNUHLEIUVXWCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10(18)21-12-6-4-5-11(9-12)17-15(19)13-7-2-3-8-14(13)16(17)20/h2-9H,1H3.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate?
[3-(1,3-dioxoisoindol-2-yl)phenyl] acetate has a molecular weight of 281.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 902548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).