2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile

C11H8FN3O2 — CID 79512638

IUPAC2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H8FN3O2/c12-8-2-1-3-9(7(8)4-13)15-5-10(16)14-11(17)6-15/h1-3H,5-6H2,(H,14,16,17)
InChIKeyPYRILXYGBZYBRW-UHFFFAOYSA-N
MW233.20 g/mol
LogP0.16
Rot. Bonds1

About 2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile

2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile (PubChem CID 79512638) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
PubChem CID79512638
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H8FN3O2/c12-8-2-1-3-9(7(8)4-13)15-5-10(16)14-11(17)6-15/h1-3H,5-6H2,(H,14,16,17)
InChIKeyPYRILXYGBZYBRW-UHFFFAOYSA-N
XLogP0.16
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.16
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-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile?
The IUPAC name of 2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile (CID 79512638) is 2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile?
The canonical SMILES for 2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile?
The InChIKey is PYRILXYGBZYBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-8-2-1-3-9(7(8)4-13)15-5-10(16)14-11(17)6-15/h1-3H,5-6H2,(H,14,16,17).
What are the key properties of 2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile?
2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile has a molecular weight of 233.20 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile is sourced from PubChem (CID 79512638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).