2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile

C15H18BrN3O — CID 63337687

IUPAC2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrN3O/c1-2-14(11-17)18-6-8-19(9-7-18)15(20)12-4-3-5-13(16)10-12/h3-5,10,14H,2,6-9H2,1H3
InChIKeyLVRGCFPIGAWXMP-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.51
Rot. Bonds3

About 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile

2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 63337687) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
PubChem CID63337687
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrN3O/c1-2-14(11-17)18-6-8-19(9-7-18)15(20)12-4-3-5-13(16)10-12/h3-5,10,14H,2,6-9H2,1H3
InChIKeyLVRGCFPIGAWXMP-UHFFFAOYSA-N
XLogP2.51
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337820
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
2-[4-(pyridine-3-carbonyl)piperazin-1-yl]butanenitrile
CID 63337295
2-[4-(3-fluorobenzoyl)piperazin-1-yl]pentanenitrile
CID 63337908
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337429
2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337733
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 106684825
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
2-[4-(3-bromobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 47110866
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile (CID 63337687) is 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile?
The InChIKey is LVRGCFPIGAWXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-2-14(11-17)18-6-8-19(9-7-18)15(20)12-4-3-5-13(16)10-12/h3-5,10,14H,2,6-9H2,1H3.
What are the key properties of 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile?
2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 336.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63337687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).