2-piperazin-1-ylacetonitrile

C6H11N3 — CID 15522031

IUPAC2-piperazin-1-ylacetonitrile
SMILESN#CCN1CCNCC1
InChIInChI=1S/C6H11N3/c7-1-4-9-5-2-8-3-6-9/h8H,2-6H2
InChIKeyXHOHVIKZCDXJNK-UHFFFAOYSA-N
MW125.17 g/mol
LogP-0.58
Rot. Bonds1

About 2-piperazin-1-ylacetonitrile

2-piperazin-1-ylacetonitrile (PubChem CID 15522031) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-piperazin-1-ylacetonitrile.

Molecular Properties

Compound Name2-piperazin-1-ylacetonitrile
PubChem CID15522031
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name2-piperazin-1-ylacetonitrile
SMILESN#CCN1CCNCC1
InChIInChI=1S/C6H11N3/c7-1-4-9-5-2-8-3-6-9/h8H,2-6H2
InChIKeyXHOHVIKZCDXJNK-UHFFFAOYSA-N
XLogP-0.58
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylacetonitrile?
The IUPAC name of 2-piperazin-1-ylacetonitrile (CID 15522031) is 2-piperazin-1-ylacetonitrile.
What is the SMILES notation for 2-piperazin-1-ylacetonitrile?
The canonical SMILES for 2-piperazin-1-ylacetonitrile is N#CCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylacetonitrile?
The InChIKey is XHOHVIKZCDXJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c7-1-4-9-5-2-8-3-6-9/h8H,2-6H2.
What are the key properties of 2-piperazin-1-ylacetonitrile?
2-piperazin-1-ylacetonitrile has a molecular weight of 125.17 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylacetonitrile is sourced from PubChem (CID 15522031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).