4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

C12H19N3O — CID 175753335

IUPAC4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCC(C=CC#N)N1CCNCC1C1COC1
InChIInChI=1S/C12H19N3O/c1-10(3-2-4-13)15-6-5-14-7-12(15)11-8-16-9-11/h2-3,10-12,14H,5-9H2,1H3
InChIKeyKNGHXOWUFJFFCV-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.37
Rot. Bonds3

About 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 175753335) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

Compound Name4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
PubChem CID175753335
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCC(C=CC#N)N1CCNCC1C1COC1
InChIInChI=1S/C12H19N3O/c1-10(3-2-4-13)15-6-5-14-7-12(15)11-8-16-9-11/h2-3,10-12,14H,5-9H2,1H3
InChIKeyKNGHXOWUFJFFCV-UHFFFAOYSA-N
XLogP0.37
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The IUPAC name of 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (CID 175753335) is 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.
What is the SMILES notation for 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The canonical SMILES for 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is CC(C=CC#N)N1CCNCC1C1COC1.
What is the InChIKey of 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The InChIKey is KNGHXOWUFJFFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-10(3-2-4-13)15-6-5-14-7-12(15)11-8-16-9-11/h2-3,10-12,14H,5-9H2,1H3.
What are the key properties of 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 221.30 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 175753335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).