2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile

C13H16ClN3 — CID 82511749

IUPAC2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC(CN1CCNCC1)c1ccccc1Cl
InChIInChI=1S/C13H16ClN3/c14-13-4-2-1-3-12(13)11(9-15)10-17-7-5-16-6-8-17/h1-4,11,16H,5-8,10H2
InChIKeyCTYPAIFNMGVQDU-UHFFFAOYSA-N
MW249.75 g/mol
LogP1.85
Rot. Bonds3

About 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile

2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 82511749) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID82511749
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC(CN1CCNCC1)c1ccccc1Cl
InChIInChI=1S/C13H16ClN3/c14-13-4-2-1-3-12(13)11(9-15)10-17-7-5-16-6-8-17/h1-4,11,16H,5-8,10H2
InChIKeyCTYPAIFNMGVQDU-UHFFFAOYSA-N
XLogP1.85
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile (CID 82511749) is 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile is N#CC(CN1CCNCC1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is CTYPAIFNMGVQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-13-4-2-1-3-12(13)11(9-15)10-17-7-5-16-6-8-17/h1-4,11,16H,5-8,10H2.
What are the key properties of 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile?
2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 249.75 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 82511749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).