2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile

C10H11N5 — CID 154881582

IUPAC2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile
SMILESCN1CCN(C(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C10H11N5/c1-14-2-4-15(5-3-14)10(8-13)9(6-11)7-12/h2-5H2,1H3
InChIKeyRQFXSDPAAOQMJK-UHFFFAOYSA-N
MW201.23 g/mol
LogP0.06
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile

2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 154881582) has the molecular formula C10H11N5 and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile
PubChem CID154881582
Molecular FormulaC10H11N5
Molecular Weight201.23 g/mol
Exact Mass201.10
IUPAC Name2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile
SMILESCN1CCN(C(C#N)=C(C#N)C#N)CC1
InChIInChI=1S/C10H11N5/c1-14-2-4-15(5-3-14)10(8-13)9(6-11)7-12/h2-5H2,1H3
InChIKeyRQFXSDPAAOQMJK-UHFFFAOYSA-N
XLogP0.06
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile (CID 154881582) is 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile is CN1CCN(C(C#N)=C(C#N)C#N)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is RQFXSDPAAOQMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5/c1-14-2-4-15(5-3-14)10(8-13)9(6-11)7-12/h2-5H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile?
2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 201.23 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 154881582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).