2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile

C13H16BrN3 — CID 107280761

IUPAC2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1(C)CNCCN1c1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H16BrN3/c1-13(2)9-16-5-6-17(13)11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,5-6,9H2,1-2H3
InChIKeyCPGABXHQGLBRSR-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.51
Rot. Bonds1

About 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile

2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile (PubChem CID 107280761) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile
PubChem CID107280761
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1(C)CNCCN1c1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H16BrN3/c1-13(2)9-16-5-6-17(13)11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,5-6,9H2,1-2H3
InChIKeyCPGABXHQGLBRSR-UHFFFAOYSA-N
XLogP2.51
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpiperazin-1-yl)-4-methoxybenzonitrile
CID 81304018
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2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
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2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile
CID 107425284
2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile
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2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
6-(2,2-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;hydrochloride
CID 67324559
1-(4-ethylsulfonylphenyl)-2,2-dimethylpiperazine
CID 63595431
2-(2,2-dimethylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 65463221
2,2-dimethyl-1-[3-(trifluoromethoxy)phenyl]piperazine
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2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile
CID 65462011

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile (CID 107280761) is 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile is CC1(C)CNCCN1c1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile?
The InChIKey is CPGABXHQGLBRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-13(2)9-16-5-6-17(13)11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,5-6,9H2,1-2H3.
What are the key properties of 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile?
2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 107280761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).