3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile

C14H17BrN4 — CID 102819118

IUPAC3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(N2CCN(C3CNC3)CC2)c1
InChIInChI=1S/C14H17BrN4/c15-12-5-11(8-16)6-13(7-12)18-1-3-19(4-2-18)14-9-17-10-14/h5-7,14,17H,1-4,9-10H2
InChIKeyITFXVMUDIKAJBY-UHFFFAOYSA-N
MW321.22 g/mol
LogP1.41
Rot. Bonds2

About 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile

3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile (PubChem CID 102819118) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile.

Molecular Properties

Compound Name3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile
PubChem CID102819118
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC Name3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(N2CCN(C3CNC3)CC2)c1
InChIInChI=1S/C14H17BrN4/c15-12-5-11(8-16)6-13(7-12)18-1-3-19(4-2-18)14-9-17-10-14/h5-7,14,17H,1-4,9-10H2
InChIKeyITFXVMUDIKAJBY-UHFFFAOYSA-N
XLogP1.41
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile?
The IUPAC name of 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile (CID 102819118) is 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile.
What is the SMILES notation for 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile?
The canonical SMILES for 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile is N#Cc1cc(Br)cc(N2CCN(C3CNC3)CC2)c1.
What is the InChIKey of 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile?
The InChIKey is ITFXVMUDIKAJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c15-12-5-11(8-16)6-13(7-12)18-1-3-19(4-2-18)14-9-17-10-14/h5-7,14,17H,1-4,9-10H2.
What are the key properties of 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile?
3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile has a molecular weight of 321.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile is sourced from PubChem (CID 102819118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).