3-chloro-4-piperazin-1-ylbenzonitrile

C11H12ClN3 — CID 19367113

IUPAC3-chloro-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C11H12ClN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKeyMXPSPUJYQPNITO-UHFFFAOYSA-N
MW221.69 g/mol
LogP1.62
Rot. Bonds1

About 3-chloro-4-piperazin-1-ylbenzonitrile

3-chloro-4-piperazin-1-ylbenzonitrile (PubChem CID 19367113) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-chloro-4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-piperazin-1-ylbenzonitrile
PubChem CID19367113
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name3-chloro-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C11H12ClN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKeyMXPSPUJYQPNITO-UHFFFAOYSA-N
XLogP1.62
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Chlorophenyl)piperazine
CID 415628
3-Fluoro-4-piperazin-1-yl-benzonitrile
CID 596113
1-(2-Chlorophenyl)piperazinium chloride
CID 3017015
2-Chloro-5-fluoro-4-piperazin-1-yl-benzonitrile
CID 1077631
1-(2-Chloro-3-ethylphenyl)piperazine
CID 130431277
4-(Piperazin-1-yl)benzonitrile
CID 2733995
Phenethylamine, 3-chloro-4-piperidino-, hydrochloride
CID 3054966
Phenethylamine, 3-chloro-beta-methyl-4-piperidino-, dihydrochloride
CID 217332
2-(3-Chloro-4-piperidin-1-ylphenyl)propan-1-amine;hydrochloride
CID 69594914
3-Chloro-4-(methylamino)benzonitrile
CID 15907754
2-Chloro-4-(ethylamino)benzonitrile
CID 43347965
1-(4-Chloro-2-methylphenyl)-piperazine
CID 52983551

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-piperazin-1-ylbenzonitrile?
The IUPAC name of 3-chloro-4-piperazin-1-ylbenzonitrile (CID 19367113) is 3-chloro-4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 3-chloro-4-piperazin-1-ylbenzonitrile?
The canonical SMILES for 3-chloro-4-piperazin-1-ylbenzonitrile is N#Cc1ccc(N2CCNCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-piperazin-1-ylbenzonitrile?
The InChIKey is MXPSPUJYQPNITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2.
What are the key properties of 3-chloro-4-piperazin-1-ylbenzonitrile?
3-chloro-4-piperazin-1-ylbenzonitrile has a molecular weight of 221.69 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 19367113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).