2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile

C11H19N3O — CID 55027705

IUPAC2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C11H19N3O/c12-3-4-13-5-7-14(8-6-13)10-11-2-1-9-15-11/h11H,1-2,4-10H2
InChIKeyNXBQAGNHPGIXSX-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.31
Rot. Bonds3

About 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile

2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile (PubChem CID 55027705) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile
PubChem CID55027705
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC2CCCO2)CC1
InChIInChI=1S/C11H19N3O/c12-3-4-13-5-7-14(8-6-13)10-11-2-1-9-15-11/h11H,1-2,4-10H2
InChIKeyNXBQAGNHPGIXSX-UHFFFAOYSA-N
XLogP0.31
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile (CID 55027705) is 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(CC2CCCO2)CC1.
What is the InChIKey of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile?
The InChIKey is NXBQAGNHPGIXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c12-3-4-13-5-7-14(8-6-13)10-11-2-1-9-15-11/h11H,1-2,4-10H2.
What are the key properties of 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile?
2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile has a molecular weight of 209.29 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 55027705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).