2-(2,3-dioxopiperazin-1-yl)benzonitrile

C11H9N3O2 — CID 117306341

IUPAC2-(2,3-dioxopiperazin-1-yl)benzonitrile
SMILESN#Cc1ccccc1N1CCNC(=O)C1=O
InChIInChI=1S/C11H9N3O2/c12-7-8-3-1-2-4-9(8)14-6-5-13-10(15)11(14)16/h1-4H,5-6H2,(H,13,15)
InChIKeyOIONJDGKPUUAHT-UHFFFAOYSA-N
MW215.21 g/mol
LogP0.02
Rot. Bonds1

About 2-(2,3-dioxopiperazin-1-yl)benzonitrile

2-(2,3-dioxopiperazin-1-yl)benzonitrile (PubChem CID 117306341) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-(2,3-dioxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(2,3-dioxopiperazin-1-yl)benzonitrile
PubChem CID117306341
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name2-(2,3-dioxopiperazin-1-yl)benzonitrile
SMILESN#Cc1ccccc1N1CCNC(=O)C1=O
InChIInChI=1S/C11H9N3O2/c12-7-8-3-1-2-4-9(8)14-6-5-13-10(15)11(14)16/h1-4H,5-6H2,(H,13,15)
InChIKeyOIONJDGKPUUAHT-UHFFFAOYSA-N
XLogP0.02
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dioxopiperazin-1-yl)benzonitrile?
The IUPAC name of 2-(2,3-dioxopiperazin-1-yl)benzonitrile (CID 117306341) is 2-(2,3-dioxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-(2,3-dioxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-(2,3-dioxopiperazin-1-yl)benzonitrile is N#Cc1ccccc1N1CCNC(=O)C1=O.
What is the InChIKey of 2-(2,3-dioxopiperazin-1-yl)benzonitrile?
The InChIKey is OIONJDGKPUUAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c12-7-8-3-1-2-4-9(8)14-6-5-13-10(15)11(14)16/h1-4H,5-6H2,(H,13,15).
What are the key properties of 2-(2,3-dioxopiperazin-1-yl)benzonitrile?
2-(2,3-dioxopiperazin-1-yl)benzonitrile has a molecular weight of 215.21 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 117306341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).