ethane;2-piperazin-1-ylbenzonitrile

C13H19N3 — CID 91561805

IUPACethane;2-piperazin-1-ylbenzonitrile
SMILESCC.N#Cc1ccccc1N1CCNCC1
InChIInChI=1S/C11H13N3.C2H6/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14;1-2/h1-4,13H,5-8H2;1-2H3
InChIKeyAMGWPYOQLBXPDE-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.99
Rot. Bonds1

About ethane;2-piperazin-1-ylbenzonitrile

ethane;2-piperazin-1-ylbenzonitrile (PubChem CID 91561805) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is ethane;2-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Nameethane;2-piperazin-1-ylbenzonitrile
PubChem CID91561805
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Nameethane;2-piperazin-1-ylbenzonitrile
SMILESCC.N#Cc1ccccc1N1CCNCC1
InChIInChI=1S/C11H13N3.C2H6/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14;1-2/h1-4,13H,5-8H2;1-2H3
InChIKeyAMGWPYOQLBXPDE-UHFFFAOYSA-N
XLogP1.99
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-piperazin-1-ylbenzonitrile?
The IUPAC name of ethane;2-piperazin-1-ylbenzonitrile (CID 91561805) is ethane;2-piperazin-1-ylbenzonitrile.
What is the SMILES notation for ethane;2-piperazin-1-ylbenzonitrile?
The canonical SMILES for ethane;2-piperazin-1-ylbenzonitrile is CC.N#Cc1ccccc1N1CCNCC1.
What is the InChIKey of ethane;2-piperazin-1-ylbenzonitrile?
The InChIKey is AMGWPYOQLBXPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.C2H6/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14;1-2/h1-4,13H,5-8H2;1-2H3.
What are the key properties of ethane;2-piperazin-1-ylbenzonitrile?
ethane;2-piperazin-1-ylbenzonitrile has a molecular weight of 217.32 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 91561805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).