3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one

C12H11FN2O2 — CID 2875892

IUPAC3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one
SMILESO=C1NCCNC1=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2/c13-9-3-1-8(2-4-9)11(16)7-10-12(17)15-6-5-14-10/h1-4,7,14H,5-6H2,(H,15,17)
InChIKeyWMWJQAJQHVDGQG-UHFFFAOYSA-N
MW234.23 g/mol
LogP0.61
Rot. Bonds2

About 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one

3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one (PubChem CID 2875892) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one
PubChem CID2875892
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one
SMILESO=C1NCCNC1=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2/c13-9-3-1-8(2-4-9)11(16)7-10-12(17)15-6-5-14-10/h1-4,7,14H,5-6H2,(H,15,17)
InChIKeyWMWJQAJQHVDGQG-UHFFFAOYSA-N
XLogP0.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one (CID 2875892) is 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one is O=C1NCCNC1=CC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one?
The InChIKey is WMWJQAJQHVDGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-9-3-1-8(2-4-9)11(16)7-10-12(17)15-6-5-14-10/h1-4,7,14H,5-6H2,(H,15,17).
What are the key properties of 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one?
3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one has a molecular weight of 234.23 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one is sourced from PubChem (CID 2875892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).