2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione

C18H15N3O3 — CID 168518984

IUPAC2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione
SMILESO=C1CNCCN1c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15N3O3/c22-16-11-19-8-9-20(16)12-4-3-5-13(10-12)21-17(23)14-6-1-2-7-15(14)18(21)24/h1-7,10,19H,8-9,11H2
InChIKeyIBVXZTJSRWBQNJ-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.42
Rot. Bonds2

About 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione

2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione (PubChem CID 168518984) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione
PubChem CID168518984
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione
SMILESO=C1CNCCN1c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15N3O3/c22-16-11-19-8-9-20(16)12-4-3-5-13(10-12)21-17(23)14-6-1-2-7-15(14)18(21)24/h1-7,10,19H,8-9,11H2
InChIKeyIBVXZTJSRWBQNJ-UHFFFAOYSA-N
XLogP1.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione (CID 168518984) is 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione is O=C1CNCCN1c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione?
The InChIKey is IBVXZTJSRWBQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-16-11-19-8-9-20(16)12-4-3-5-13(10-12)21-17(23)14-6-1-2-7-15(14)18(21)24/h1-7,10,19H,8-9,11H2.
What are the key properties of 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione?
2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione has a molecular weight of 321.34 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxopiperazin-1-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).