4-piperazin-1-ylbenzonitrile

C11H13N3 — CID 2733995

IUPAC4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyDJJNYEXRPRQXPD-UHFFFAOYSA-N
MW187.25 g/mol
LogP0.97
Rot. Bonds1

About 4-piperazin-1-ylbenzonitrile

4-piperazin-1-ylbenzonitrile (PubChem CID 2733995) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-piperazin-1-ylbenzonitrile
PubChem CID2733995
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyDJJNYEXRPRQXPD-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 4-piperazin-1-ylbenzonitrile?
The IUPAC name of 4-piperazin-1-ylbenzonitrile (CID 2733995) is 4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 4-piperazin-1-ylbenzonitrile?
The canonical SMILES for 4-piperazin-1-ylbenzonitrile is N#Cc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 4-piperazin-1-ylbenzonitrile?
The InChIKey is DJJNYEXRPRQXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2.
What are the key properties of 4-piperazin-1-ylbenzonitrile?
4-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 4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 2733995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).