3-piperazin-1-ylbenzonitrile

C11H13N3 — CID 11480902

IUPAC3-piperazin-1-ylbenzonitrile
SMILESN#Cc1cccc(N2CCNCC2)c1
InChIInChI=1S/C11H13N3/c12-9-10-2-1-3-11(8-10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
InChIKeyLJUHEEFEADORHV-UHFFFAOYSA-N
MW187.25 g/mol
LogP0.97
Rot. Bonds1

About 3-piperazin-1-ylbenzonitrile

3-piperazin-1-ylbenzonitrile (PubChem CID 11480902) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 3-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-piperazin-1-ylbenzonitrile
PubChem CID11480902
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name3-piperazin-1-ylbenzonitrile
SMILESN#Cc1cccc(N2CCNCC2)c1
InChIInChI=1S/C11H13N3/c12-9-10-2-1-3-11(8-10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
InChIKeyLJUHEEFEADORHV-UHFFFAOYSA-N
XLogP0.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylbenzonitrile?
The IUPAC name of 3-piperazin-1-ylbenzonitrile (CID 11480902) is 3-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 3-piperazin-1-ylbenzonitrile?
The canonical SMILES for 3-piperazin-1-ylbenzonitrile is N#Cc1cccc(N2CCNCC2)c1.
What is the InChIKey of 3-piperazin-1-ylbenzonitrile?
The InChIKey is LJUHEEFEADORHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c12-9-10-2-1-3-11(8-10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2.
What are the key properties of 3-piperazin-1-ylbenzonitrile?
3-piperazin-1-ylbenzonitrile has a molecular weight of 187.25 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 11480902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).