5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile

C13H16BrN3 — CID 114894043

IUPAC5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(Br)cc2C#N)C(C)CN1
InChIInChI=1S/C13H16BrN3/c1-9-8-17(10(2)7-16-9)13-4-3-12(14)5-11(13)6-15/h3-5,9-10,16H,7-8H2,1-2H3
InChIKeyXYWNSZBTIFIEHG-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.51
Rot. Bonds1

About 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile

5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile (PubChem CID 114894043) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
PubChem CID114894043
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(Br)cc2C#N)C(C)CN1
InChIInChI=1S/C13H16BrN3/c1-9-8-17(10(2)7-16-9)13-4-3-12(14)5-11(13)6-15/h3-5,9-10,16H,7-8H2,1-2H3
InChIKeyXYWNSZBTIFIEHG-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

3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile
CID 82808747
5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 114894093
(2S,5R)-1-(4-bromophenyl)-2,5-dimethylpiperazine
CID 95472777
1-(2-bromo-5-chlorophenyl)-2,5-dimethylpiperazine
CID 81272288
5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 114894095
N-[3-cyano-6-(2,5-dimethylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 141019859
5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile
CID 59262016
1-(4-bromo-2-methylphenyl)-5-methyl-2-phenylpiperazine
CID 64938854
1-(2,4-dibromophenyl)-5-methyl-2-propan-2-ylpiperazine
CID 64937159
5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 114893925
5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 114895154
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile (CID 114894043) is 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile is CC1CN(c2ccc(Br)cc2C#N)C(C)CN1.
What is the InChIKey of 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile?
The InChIKey is XYWNSZBTIFIEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-9-8-17(10(2)7-16-9)13-4-3-12(14)5-11(13)6-15/h3-5,9-10,16H,7-8H2,1-2H3.
What are the key properties of 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile?
5-bromo-2-(2,5-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 5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 114894043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).