4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile

C13H16BrN3 — CID 112694664

IUPAC4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
SMILESCCN1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C13H16BrN3/c1-2-16-5-7-17(8-6-16)13-9-12(14)4-3-11(13)10-15/h3-4,9H,2,5-8H2,1H3
InChIKeyGKMBGKOODTWEKF-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.46
Rot. Bonds2

About 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile

4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile (PubChem CID 112694664) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
PubChem CID112694664
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
SMILESCCN1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C13H16BrN3/c1-2-16-5-7-17(8-6-16)13-9-12(14)4-3-11(13)10-15/h3-4,9H,2,5-8H2,1H3
InChIKeyGKMBGKOODTWEKF-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile (CID 112694664) is 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile is CCN1CCN(c2cc(Br)ccc2C#N)CC1.
What is the InChIKey of 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile?
The InChIKey is GKMBGKOODTWEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-2-16-5-7-17(8-6-16)13-9-12(14)4-3-11(13)10-15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile?
4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 112694664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).