3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile

C14H14ClN3O2 — CID 108533017

IUPAC3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C14H14ClN3O2/c15-12-4-2-1-3-11(12)14(20)18-9-7-17(8-10-18)13(19)5-6-16/h1-4H,5,7-10H2
InChIKeyLWKUPGYFMYTKOL-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.54
Rot. Bonds2

About 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile

3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 108533017) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID108533017
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C14H14ClN3O2/c15-12-4-2-1-3-11(12)14(20)18-9-7-17(8-10-18)13(19)5-6-16/h1-4H,5,7-10H2
InChIKeyLWKUPGYFMYTKOL-UHFFFAOYSA-N
XLogP1.54
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543294
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
[4-(2-chlorobenzoyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46550522
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 39712498
2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile
CID 86935180
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-cyclohexylethanone
CID 78788737
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 91659714

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile (CID 108533017) is 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is LWKUPGYFMYTKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-12-4-2-1-3-11(12)14(20)18-9-7-17(8-10-18)13(19)5-6-16/h1-4H,5,7-10H2.
What are the key properties of 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 291.74 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108533017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).