1-piperazin-2-ylbut-3-en-1-one

C8H14N2O — CID 173051445

IUPAC1-piperazin-2-ylbut-3-en-1-one
SMILESC=CCC(=O)C1CNCCN1
InChIInChI=1S/C8H14N2O/c1-2-3-8(11)7-6-9-4-5-10-7/h2,7,9-10H,1,3-6H2
InChIKeyYZWVSILCBLJKQD-UHFFFAOYSA-N
MW154.21 g/mol
LogP-0.31
Rot. Bonds3

About 1-piperazin-2-ylbut-3-en-1-one

1-piperazin-2-ylbut-3-en-1-one (PubChem CID 173051445) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-piperazin-2-ylbut-3-en-1-one.

Molecular Properties

Compound Name1-piperazin-2-ylbut-3-en-1-one
PubChem CID173051445
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-piperazin-2-ylbut-3-en-1-one
SMILESC=CCC(=O)C1CNCCN1
InChIInChI=1S/C8H14N2O/c1-2-3-8(11)7-6-9-4-5-10-7/h2,7,9-10H,1,3-6H2
InChIKeyYZWVSILCBLJKQD-UHFFFAOYSA-N
XLogP-0.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-2-ylbut-3-en-1-one?
The IUPAC name of 1-piperazin-2-ylbut-3-en-1-one (CID 173051445) is 1-piperazin-2-ylbut-3-en-1-one.
What is the SMILES notation for 1-piperazin-2-ylbut-3-en-1-one?
The canonical SMILES for 1-piperazin-2-ylbut-3-en-1-one is C=CCC(=O)C1CNCCN1.
What is the InChIKey of 1-piperazin-2-ylbut-3-en-1-one?
The InChIKey is YZWVSILCBLJKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-2-3-8(11)7-6-9-4-5-10-7/h2,7,9-10H,1,3-6H2.
What are the key properties of 1-piperazin-2-ylbut-3-en-1-one?
1-piperazin-2-ylbut-3-en-1-one has a molecular weight of 154.21 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-2-ylbut-3-en-1-one is sourced from PubChem (CID 173051445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).