3-piperazin-1-ylbut-2-enenitrile

C8H13N3 — CID 123721146

IUPAC3-piperazin-1-ylbut-2-enenitrile
SMILESCC(=CC#N)N1CCNCC1
InChIInChI=1S/C8H13N3/c1-8(2-3-9)11-6-4-10-5-7-11/h2,10H,4-7H2,1H3
InChIKeyYNAXVVHTZNLBOU-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.32
Rot. Bonds1

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

3-piperazin-1-ylbut-2-enenitrile (PubChem CID 123721146) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-piperazin-1-ylbut-2-enenitrile.

Molecular Properties

Compound Name3-piperazin-1-ylbut-2-enenitrile
PubChem CID123721146
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name3-piperazin-1-ylbut-2-enenitrile
SMILESCC(=CC#N)N1CCNCC1
InChIInChI=1S/C8H13N3/c1-8(2-3-9)11-6-4-10-5-7-11/h2,10H,4-7H2,1H3
InChIKeyYNAXVVHTZNLBOU-UHFFFAOYSA-N
XLogP0.32
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylbut-2-enenitrile?
The IUPAC name of 3-piperazin-1-ylbut-2-enenitrile (CID 123721146) is 3-piperazin-1-ylbut-2-enenitrile.
What is the SMILES notation for 3-piperazin-1-ylbut-2-enenitrile?
The canonical SMILES for 3-piperazin-1-ylbut-2-enenitrile is CC(=CC#N)N1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylbut-2-enenitrile?
The InChIKey is YNAXVVHTZNLBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-8(2-3-9)11-6-4-10-5-7-11/h2,10H,4-7H2,1H3.
What are the key properties of 3-piperazin-1-ylbut-2-enenitrile?
3-piperazin-1-ylbut-2-enenitrile has a molecular weight of 151.21 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylbut-2-enenitrile is sourced from PubChem (CID 123721146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).