2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile

C13H16BrN3 — CID 82124536

IUPAC2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrN3/c1-11(10-15)16-6-8-17(9-7-16)13-4-2-12(14)3-5-13/h2-5,11H,6-9H2,1H3
InChIKeyQNQHEUNRXVVVJY-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.48
Rot. Bonds2

About 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile

2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile (PubChem CID 82124536) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile
PubChem CID82124536
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H16BrN3/c1-11(10-15)16-6-8-17(9-7-16)13-4-2-12(14)3-5-13/h2-5,11H,6-9H2,1H3
InChIKeyQNQHEUNRXVVVJY-UHFFFAOYSA-N
XLogP2.48
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile (CID 82124536) is 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile?
The InChIKey is QNQHEUNRXVVVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-11(10-15)16-6-8-17(9-7-16)13-4-2-12(14)3-5-13/h2-5,11H,6-9H2,1H3.
What are the key properties of 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile?
2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile has a molecular weight of 294.20 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 82124536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).