3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile

C17H16ClN3 — CID 102815269

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C17H16ClN3/c18-15-4-6-16(7-5-15)20-8-10-21(11-9-20)17-3-1-2-14(12-17)13-19/h1-7,12H,8-11H2
InChIKeyZRHWIIFSVHPGOM-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.54
Rot. Bonds2

About 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile

3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile (PubChem CID 102815269) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
PubChem CID102815269
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C17H16ClN3/c18-15-4-6-16(7-5-15)20-8-10-21(11-9-20)17-3-1-2-14(12-17)13-19/h1-7,12H,8-11H2
InChIKeyZRHWIIFSVHPGOM-UHFFFAOYSA-N
XLogP3.54
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
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3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
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3-(3-methylazetidin-1-yl)benzonitrile
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3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
3-(3-oxopyrrolidin-1-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile (CID 102815269) is 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile is N#Cc1cccc(N2CCN(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile?
The InChIKey is ZRHWIIFSVHPGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c18-15-4-6-16(7-5-15)20-8-10-21(11-9-20)17-3-1-2-14(12-17)13-19/h1-7,12H,8-11H2.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile?
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile has a molecular weight of 297.79 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 102815269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).