3-piperazin-1-ylpropanenitrile

C7H13N3 — CID 2052050

IUPAC3-piperazin-1-ylpropanenitrile
SMILESN#CCCN1CCNCC1
InChIInChI=1S/C7H13N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1,3-7H2
InChIKeyMVOFPBMQTXKONX-UHFFFAOYSA-N
MW139.20 g/mol
LogP-0.19
Rot. Bonds2

About 3-piperazin-1-ylpropanenitrile

3-piperazin-1-ylpropanenitrile (PubChem CID 2052050) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name3-piperazin-1-ylpropanenitrile
PubChem CID2052050
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name3-piperazin-1-ylpropanenitrile
SMILESN#CCCN1CCNCC1
InChIInChI=1S/C7H13N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1,3-7H2
InChIKeyMVOFPBMQTXKONX-UHFFFAOYSA-N
XLogP-0.19
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylpropanenitrile?
The IUPAC name of 3-piperazin-1-ylpropanenitrile (CID 2052050) is 3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for 3-piperazin-1-ylpropanenitrile?
The canonical SMILES for 3-piperazin-1-ylpropanenitrile is N#CCCN1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylpropanenitrile?
The InChIKey is MVOFPBMQTXKONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1,3-7H2.
What are the key properties of 3-piperazin-1-ylpropanenitrile?
3-piperazin-1-ylpropanenitrile has a molecular weight of 139.20 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 2052050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).