chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile

C17H17Cl2N3 — CID 143237690

IUPACchlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile
SMILESClc1ccccc1.N#Cc1ccc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C11H12ClN3.C6H5Cl/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15;7-6-4-2-1-3-5-6/h1-2,7,14H,3-6H2;1-5H
InChIKeyQMROUSNXMUMWRI-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.96
Rot. Bonds1

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

chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile (PubChem CID 143237690) has the molecular formula C17H17Cl2N3 and a molecular weight of 334.25 g/mol. Its IUPAC name is chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Namechlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile
PubChem CID143237690
Molecular FormulaC17H17Cl2N3
Molecular Weight334.25 g/mol
Exact Mass333.08
IUPAC Namechlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile
SMILESClc1ccccc1.N#Cc1ccc(N2CCNCC2)c(Cl)c1
InChIInChI=1S/C11H12ClN3.C6H5Cl/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15;7-6-4-2-1-3-5-6/h1-2,7,14H,3-6H2;1-5H
InChIKeyQMROUSNXMUMWRI-UHFFFAOYSA-N
XLogP3.96
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 63087366
4-cyclopropyl-3-piperazin-1-ylbenzonitrile
CID 171630505
1-(2-chlorophenyl)piperazine
CID 162116490
4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile
CID 63510167
chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile
CID 143237760
1-(2-chlorophenyl)piperazine;dihydrochloride
CID 3018683
5-benzyl-2-piperazin-1-ylbenzonitrile
CID 67676731
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile
CID 174933838
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
CID 63088038
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile?
The IUPAC name of chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile (CID 143237690) is chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile?
The canonical SMILES for chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile is Clc1ccccc1.N#Cc1ccc(N2CCNCC2)c(Cl)c1.
What is the InChIKey of chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile?
The InChIKey is QMROUSNXMUMWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3.C6H5Cl/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15;7-6-4-2-1-3-5-6/h1-2,7,14H,3-6H2;1-5H.
What are the key properties of chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile?
chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile has a molecular weight of 334.25 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 143237690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).