2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile

C14H17ClN4 — CID 66202012

IUPAC2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCN(C2CNC2)CC1
InChIInChI=1S/C14H17ClN4/c15-12-1-2-14(11(7-12)8-16)19-5-3-18(4-6-19)13-9-17-10-13/h1-2,7,13,17H,3-6,9-10H2
InChIKeyUKQJMWHFLCEHDO-UHFFFAOYSA-N
MW276.77 g/mol
LogP1.31
Rot. Bonds2

About 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile

2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile (PubChem CID 66202012) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile
PubChem CID66202012
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCN(C2CNC2)CC1
InChIInChI=1S/C14H17ClN4/c15-12-1-2-14(11(7-12)8-16)19-5-3-18(4-6-19)13-9-17-10-13/h1-2,7,13,17H,3-6,9-10H2
InChIKeyUKQJMWHFLCEHDO-UHFFFAOYSA-N
XLogP1.31
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile?
The IUPAC name of 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile (CID 66202012) is 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile?
The canonical SMILES for 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1N1CCN(C2CNC2)CC1.
What is the InChIKey of 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile?
The InChIKey is UKQJMWHFLCEHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c15-12-1-2-14(11(7-12)8-16)19-5-3-18(4-6-19)13-9-17-10-13/h1-2,7,13,17H,3-6,9-10H2.
What are the key properties of 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile?
2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile has a molecular weight of 276.77 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 66202012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).