2-piperazin-1-ylacetonitrile;dihydrochloride

C6H13Cl2N3 — CID 47003080

IUPAC2-piperazin-1-ylacetonitrile;dihydrochloride
SMILESCl.Cl.N#CCN1CCNCC1
InChIInChI=1S/C6H11N3.2ClH/c7-1-4-9-5-2-8-3-6-9;;/h8H,2-6H2;2*1H
InChIKeyZLVDRNAICQRMTQ-UHFFFAOYSA-N
MW198.10 g/mol
LogP0.26
Rot. Bonds1

About 2-piperazin-1-ylacetonitrile;dihydrochloride

2-piperazin-1-ylacetonitrile;dihydrochloride (PubChem CID 47003080) has the molecular formula C6H13Cl2N3 and a molecular weight of 198.10 g/mol. Its IUPAC name is 2-piperazin-1-ylacetonitrile;dihydrochloride.

Molecular Properties

Compound Name2-piperazin-1-ylacetonitrile;dihydrochloride
PubChem CID47003080
Molecular FormulaC6H13Cl2N3
Molecular Weight198.10 g/mol
Exact Mass197.05
IUPAC Name2-piperazin-1-ylacetonitrile;dihydrochloride
SMILESCl.Cl.N#CCN1CCNCC1
InChIInChI=1S/C6H11N3.2ClH/c7-1-4-9-5-2-8-3-6-9;;/h8H,2-6H2;2*1H
InChIKeyZLVDRNAICQRMTQ-UHFFFAOYSA-N
XLogP0.26
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 50.26
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;dihydrochloride?
The IUPAC name of 2-piperazin-1-ylacetonitrile;dihydrochloride (CID 47003080) is 2-piperazin-1-ylacetonitrile;dihydrochloride.
What is the SMILES notation for 2-piperazin-1-ylacetonitrile;dihydrochloride?
The canonical SMILES for 2-piperazin-1-ylacetonitrile;dihydrochloride is Cl.Cl.N#CCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylacetonitrile;dihydrochloride?
The InChIKey is ZLVDRNAICQRMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3.2ClH/c7-1-4-9-5-2-8-3-6-9;;/h8H,2-6H2;2*1H.
What are the key properties of 2-piperazin-1-ylacetonitrile;dihydrochloride?
2-piperazin-1-ylacetonitrile;dihydrochloride has a molecular weight of 198.10 g/mol, XLogP of 0.26, 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;dihydrochloride is sourced from PubChem (CID 47003080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).