4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile

C14H15BrN4 — CID 114901226

IUPAC4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile
SMILESCC(C#N)N1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H15BrN4/c1-11(9-16)18-4-6-19(7-5-18)14-8-13(15)3-2-12(14)10-17/h2-3,8,11H,4-7H2,1H3
InChIKeyWSVRCVCUGBDVQF-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.35
Rot. Bonds2

About 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile

4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile (PubChem CID 114901226) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile
PubChem CID114901226
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile
SMILESCC(C#N)N1CCN(c2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H15BrN4/c1-11(9-16)18-4-6-19(7-5-18)14-8-13(15)3-2-12(14)10-17/h2-3,8,11H,4-7H2,1H3
InChIKeyWSVRCVCUGBDVQF-UHFFFAOYSA-N
XLogP2.35
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile (CID 114901226) is 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile is CC(C#N)N1CCN(c2cc(Br)ccc2C#N)CC1.
What is the InChIKey of 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile?
The InChIKey is WSVRCVCUGBDVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c1-11(9-16)18-4-6-19(7-5-18)14-8-13(15)3-2-12(14)10-17/h2-3,8,11H,4-7H2,1H3.
What are the key properties of 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile?
4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile has a molecular weight of 319.21 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(1-cyanoethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 114901226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).