(E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile

C8H13N3 — CID 45099379

IUPAC(E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
SMILESCN1CCN(/C=C/C#N)CC1
InChIInChI=1S/C8H13N3/c1-10-5-7-11(8-6-10)4-2-3-9/h2,4H,5-8H2,1H3/b4-2+
InChIKeyVZPGIPMFPJSKOS-DUXPYHPUSA-N
MW151.21 g/mol
LogP0.27
Rot. Bonds1

About (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile

(E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile (PubChem CID 45099379) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
PubChem CID45099379
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name(E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
SMILESCN1CCN(/C=C/C#N)CC1
InChIInChI=1S/C8H13N3/c1-10-5-7-11(8-6-10)4-2-3-9/h2,4H,5-8H2,1H3/b4-2+
InChIKeyVZPGIPMFPJSKOS-DUXPYHPUSA-N
XLogP0.27
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile (CID 45099379) is (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile is CN1CCN(/C=C/C#N)CC1.
What is the InChIKey of (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile?
The InChIKey is VZPGIPMFPJSKOS-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H13N3/c1-10-5-7-11(8-6-10)4-2-3-9/h2,4H,5-8H2,1H3/b4-2+.
What are the key properties of (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile?
(E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile has a molecular weight of 151.21 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 45099379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).