2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile

C15H17Br2N3O — CID 114369478

IUPAC2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C15H17Br2N3O/c1-2-12(10-18)19-5-7-20(8-6-19)15(21)13-9-11(16)3-4-14(13)17/h3-4,9,12H,2,5-8H2,1H3
InChIKeyZWPGNNWNAZIPFK-UHFFFAOYSA-N
MW415.13 g/mol
LogP3.27
Rot. Bonds3

About 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile

2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 114369478) has the molecular formula C15H17Br2N3O and a molecular weight of 415.13 g/mol. Its IUPAC name is 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
PubChem CID114369478
Molecular FormulaC15H17Br2N3O
Molecular Weight415.13 g/mol
Exact Mass412.97
IUPAC Name2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C15H17Br2N3O/c1-2-12(10-18)19-5-7-20(8-6-19)15(21)13-9-11(16)3-4-14(13)17/h3-4,9,12H,2,5-8H2,1H3
InChIKeyZWPGNNWNAZIPFK-UHFFFAOYSA-N
XLogP3.27
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.13
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 106684825
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
CID 114369476
(2,5-dibromophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 114371674
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 114367989
2-[4-(5-fluoro-2-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 115298698
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337775
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337820
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile (CID 114369478) is 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2cc(Br)ccc2Br)CC1.
What is the InChIKey of 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile?
The InChIKey is ZWPGNNWNAZIPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2N3O/c1-2-12(10-18)19-5-7-20(8-6-19)15(21)13-9-11(16)3-4-14(13)17/h3-4,9,12H,2,5-8H2,1H3.
What are the key properties of 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile?
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 415.13 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 114369478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).