2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile

C17H16BrN3 — CID 114880480

IUPAC2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16BrN3/c18-16-7-4-8-17(15(16)13-19)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8H,9-12H2
InChIKeyCKJRKEYGRKULKT-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.65
Rot. Bonds2

About 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile

2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile (PubChem CID 114880480) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile
PubChem CID114880480
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16BrN3/c18-16-7-4-8-17(15(16)13-19)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8H,9-12H2
InChIKeyCKJRKEYGRKULKT-UHFFFAOYSA-N
XLogP3.65
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile (CID 114880480) is 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile is N#Cc1c(Br)cccc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile?
The InChIKey is CKJRKEYGRKULKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c18-16-7-4-8-17(15(16)13-19)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8H,9-12H2.
What are the key properties of 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile?
2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile has a molecular weight of 342.24 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 114880480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).