2-piperazin-1-ylbut-3-enenitrile

C8H13N3 — CID 70379687

IUPAC2-piperazin-1-ylbut-3-enenitrile
SMILESC=CC(C#N)N1CCNCC1
InChIInChI=1S/C8H13N3/c1-2-8(7-9)11-5-3-10-4-6-11/h2,8,10H,1,3-6H2
InChIKeyUANOEYTYSZASGX-UHFFFAOYSA-N
MW151.21 g/mol
LogP-0.03
Rot. Bonds2

About 2-piperazin-1-ylbut-3-enenitrile

2-piperazin-1-ylbut-3-enenitrile (PubChem CID 70379687) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-piperazin-1-ylbut-3-enenitrile.

Molecular Properties

Compound Name2-piperazin-1-ylbut-3-enenitrile
PubChem CID70379687
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2-piperazin-1-ylbut-3-enenitrile
SMILESC=CC(C#N)N1CCNCC1
InChIInChI=1S/C8H13N3/c1-2-8(7-9)11-5-3-10-4-6-11/h2,8,10H,1,3-6H2
InChIKeyUANOEYTYSZASGX-UHFFFAOYSA-N
XLogP-0.03
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aziridin-1-yl)but-3-enenitrile
CID 87764712
1-piperazin-1-ylprop-2-en-1-ol
CID 66821299
2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171275414
2-piperazin-1-ylbut-3-enoic acid
CID 130492255
3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171298799
3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171287601
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171298918
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171282351
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171301038
1-[(Z)-pent-3-en-2-yl]piperazine
CID 70169405
2,2-di(piperazin-1-yl)acetaldehyde
CID 87096321
2-piperazin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)acetonitrile
CID 43502485

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylbut-3-enenitrile?
The IUPAC name of 2-piperazin-1-ylbut-3-enenitrile (CID 70379687) is 2-piperazin-1-ylbut-3-enenitrile.
What is the SMILES notation for 2-piperazin-1-ylbut-3-enenitrile?
The canonical SMILES for 2-piperazin-1-ylbut-3-enenitrile is C=CC(C#N)N1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylbut-3-enenitrile?
The InChIKey is UANOEYTYSZASGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-2-8(7-9)11-5-3-10-4-6-11/h2,8,10H,1,3-6H2.
What are the key properties of 2-piperazin-1-ylbut-3-enenitrile?
2-piperazin-1-ylbut-3-enenitrile has a molecular weight of 151.21 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylbut-3-enenitrile is sourced from PubChem (CID 70379687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).