2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile

C13H14ClN3O — CID 28705329

IUPAC2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C13H14ClN3O/c14-12-4-2-1-3-11(12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,6-10H2
InChIKeyVMZGYYITEGKIQV-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.62
Rot. Bonds2

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

2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 28705329) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
PubChem CID28705329
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C13H14ClN3O/c14-12-4-2-1-3-11(12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,6-10H2
InChIKeyVMZGYYITEGKIQV-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647685
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 60970274
2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 82829148
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 60728604
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
CID 114369476
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile (CID 28705329) is 2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is VMZGYYITEGKIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-12-4-2-1-3-11(12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,6-10H2.
What are the key properties of 2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 263.73 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 28705329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).