2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile

C13H13BrClN3O — CID 62647685

IUPAC2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C13H13BrClN3O/c14-10-1-2-12(15)11(9-10)13(19)18-7-5-17(4-3-16)6-8-18/h1-2,9H,4-8H2
InChIKeyHHVJXHQXWCAISS-UHFFFAOYSA-N
MW342.62 g/mol
LogP2.38
Rot. Bonds2

About 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile

2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 62647685) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
PubChem CID62647685
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C13H13BrClN3O/c14-10-1-2-12(15)11(9-10)13(19)18-7-5-17(4-3-16)6-8-18/h1-2,9H,4-8H2
InChIKeyHHVJXHQXWCAISS-UHFFFAOYSA-N
XLogP2.38
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 52.38
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

2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
CID 114369476
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 60970274
azocan-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 17167181
2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77012051
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 95151671
(5-bromo-2-chlorophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 54912287
1-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776285
(5-bromo-2-chlorophenyl)-(4-bromopiperidin-1-yl)methanone
CID 80662663
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile (CID 62647685) is 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2cc(Br)ccc2Cl)CC1.
What is the InChIKey of 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is HHVJXHQXWCAISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c14-10-1-2-12(15)11(9-10)13(19)18-7-5-17(4-3-16)6-8-18/h1-2,9H,4-8H2.
What are the key properties of 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 342.62 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 62647685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).