piperazine-1-carbonitrile

C5H9N3 — CID 22633091

IUPACpiperazine-1-carbonitrile
SMILESN#CN1CCNCC1
InChIInChI=1S/C5H9N3/c6-5-8-3-1-7-2-4-8/h7H,1-4H2
InChIKeyDJDBLBBSUAQYAA-UHFFFAOYSA-N
MW111.15 g/mol
LogP-0.63
Rot. Bonds

About piperazine-1-carbonitrile

piperazine-1-carbonitrile (PubChem CID 22633091) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is piperazine-1-carbonitrile.

Molecular Properties

Compound Namepiperazine-1-carbonitrile
PubChem CID22633091
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Namepiperazine-1-carbonitrile
SMILESN#CN1CCNCC1
InChIInChI=1S/C5H9N3/c6-5-8-3-1-7-2-4-8/h7H,1-4H2
InChIKeyDJDBLBBSUAQYAA-UHFFFAOYSA-N
XLogP-0.63
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

Piperazine
CID 4837
1-Methylpiperazine
CID 53167
Aminoethylpiperazine
CID 8795
Piperazine, hydrochloride (1:?)
CID 82044
1-Ethylpiperazine
CID 79196
Piperazine, hydrobromide (1:1)
CID 3014804
1,1-Dimethylpiperazin-1-ium chloride
CID 214727
Piperazine, hydriodide (1:?)
CID 3018278
Piperazinium iodide
CID 69594079
2-(Piperazin-1-yl)acetonitrile dihydrochloride
CID 47003080
(Piperazin-1-yl)acetonitrile
CID 15522031
1-(2-Fluoroethyl)piperazine
CID 21082672

Frequently Asked Questions

What is the IUPAC name of piperazine-1-carbonitrile?
The IUPAC name of piperazine-1-carbonitrile (CID 22633091) is piperazine-1-carbonitrile.
What is the SMILES notation for piperazine-1-carbonitrile?
The canonical SMILES for piperazine-1-carbonitrile is N#CN1CCNCC1.
What is the InChIKey of piperazine-1-carbonitrile?
The InChIKey is DJDBLBBSUAQYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c6-5-8-3-1-7-2-4-8/h7H,1-4H2.
What are the key properties of piperazine-1-carbonitrile?
piperazine-1-carbonitrile has a molecular weight of 111.15 g/mol, XLogP of -0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine-1-carbonitrile is sourced from PubChem (CID 22633091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).