3-piperazin-1-ylpentanenitrile

C9H17N3 — CID 15020043

IUPAC3-piperazin-1-ylpentanenitrile
SMILESCCC(CC#N)N1CCNCC1
InChIInChI=1S/C9H17N3/c1-2-9(3-4-10)12-7-5-11-6-8-12/h9,11H,2-3,5-8H2,1H3
InChIKeySJLGSXHRODDHDW-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.58
Rot. Bonds3

About 3-piperazin-1-ylpentanenitrile

3-piperazin-1-ylpentanenitrile (PubChem CID 15020043) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-piperazin-1-ylpentanenitrile.

Molecular Properties

Compound Name3-piperazin-1-ylpentanenitrile
PubChem CID15020043
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-piperazin-1-ylpentanenitrile
SMILESCCC(CC#N)N1CCNCC1
InChIInChI=1S/C9H17N3/c1-2-9(3-4-10)12-7-5-11-6-8-12/h9,11H,2-3,5-8H2,1H3
InChIKeySJLGSXHRODDHDW-UHFFFAOYSA-N
XLogP0.58
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylpentanenitrile?
The IUPAC name of 3-piperazin-1-ylpentanenitrile (CID 15020043) is 3-piperazin-1-ylpentanenitrile.
What is the SMILES notation for 3-piperazin-1-ylpentanenitrile?
The canonical SMILES for 3-piperazin-1-ylpentanenitrile is CCC(CC#N)N1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylpentanenitrile?
The InChIKey is SJLGSXHRODDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-2-9(3-4-10)12-7-5-11-6-8-12/h9,11H,2-3,5-8H2,1H3.
What are the key properties of 3-piperazin-1-ylpentanenitrile?
3-piperazin-1-ylpentanenitrile has a molecular weight of 167.26 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylpentanenitrile is sourced from PubChem (CID 15020043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).