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

C9H16N4 — CID 66201987

IUPAC2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C2CNC2)CC1
InChIInChI=1S/C9H16N4/c10-1-2-12-3-5-13(6-4-12)9-7-11-8-9/h9,11H,2-8H2
InChIKeyJMGAMWXFKBDXKM-UHFFFAOYSA-N
MW180.25 g/mol
LogP-0.90
Rot. Bonds2

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

2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile (PubChem CID 66201987) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile
PubChem CID66201987
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C2CNC2)CC1
InChIInChI=1S/C9H16N4/c10-1-2-12-3-5-13(6-4-12)9-7-11-8-9/h9,11H,2-8H2
InChIKeyJMGAMWXFKBDXKM-UHFFFAOYSA-N
XLogP-0.90
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile (CID 66201987) is 2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C2CNC2)CC1.
What is the InChIKey of 2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile?
The InChIKey is JMGAMWXFKBDXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c10-1-2-12-3-5-13(6-4-12)9-7-11-8-9/h9,11H,2-8H2.
What are the key properties of 2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile?
2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile has a molecular weight of 180.25 g/mol, XLogP of -0.90, 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]acetonitrile is sourced from PubChem (CID 66201987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).