2-piperazin-1-ylbenzonitrile

C11H13N3 — CID 2735875

IUPAC2-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccccc1N1CCNCC1
InChIInChI=1S/C11H13N3/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyFRICBZWJFIRJOB-UHFFFAOYSA-N
MW187.25 g/mol
LogP0.97
Rot. Bonds1

About 2-piperazin-1-ylbenzonitrile

2-piperazin-1-ylbenzonitrile (PubChem CID 2735875) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 2-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-piperazin-1-ylbenzonitrile
PubChem CID2735875
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name2-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccccc1N1CCNCC1
InChIInChI=1S/C11H13N3/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyFRICBZWJFIRJOB-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 2-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-piperazin-1-ylbenzonitrile (CID 2735875) is 2-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-piperazin-1-ylbenzonitrile is N#Cc1ccccc1N1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylbenzonitrile?
The InChIKey is FRICBZWJFIRJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14/h1-4,13H,5-8H2.
What are the key properties of 2-piperazin-1-ylbenzonitrile?
2-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 2-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 2735875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).