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

C13H14ClN3O — CID 4692412

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClN3O/c14-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-15/h1-4H,5,7-10H2
InChIKeyGSOOXTCVCNTQEJ-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.90
Rot. Bonds2

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

3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 4692412) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID4692412
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClN3O/c14-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-15/h1-4H,5,7-10H2
InChIKeyGSOOXTCVCNTQEJ-UHFFFAOYSA-N
XLogP1.90
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 145226215
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]guanidine
CID 110917770
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
2-(4-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 94826197
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
1-[3-(4-chlorophenyl)imidazolidin-1-yl]propan-1-one
CID 102279125
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile (CID 4692412) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is GSOOXTCVCNTQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-15/h1-4H,5,7-10H2.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 263.73 g/mol, XLogP of 1.90, 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]-3-oxopropanenitrile is sourced from PubChem (CID 4692412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).