(E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile

C10H16N2 — CID 131236974

IUPAC(E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile
SMILESCC1CCN(C/C=C/C#N)CC1
InChIInChI=1S/C10H16N2/c1-10-4-8-12(9-5-10)7-3-2-6-11/h2-3,10H,4-5,7-9H2,1H3/b3-2+
InChIKeyGZXAXRMLPHMHQG-NSCUHMNNSA-N
MW164.25 g/mol
LogP1.80
Rot. Bonds2

About (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile

(E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile (PubChem CID 131236974) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile
PubChem CID131236974
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name(E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile
SMILESCC1CCN(C/C=C/C#N)CC1
InChIInChI=1S/C10H16N2/c1-10-4-8-12(9-5-10)7-3-2-6-11/h2-3,10H,4-5,7-9H2,1H3/b3-2+
InChIKeyGZXAXRMLPHMHQG-NSCUHMNNSA-N
XLogP1.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile?
The IUPAC name of (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile (CID 131236974) is (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile.
What is the SMILES notation for (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile?
The canonical SMILES for (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile is CC1CCN(C/C=C/C#N)CC1.
What is the InChIKey of (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile?
The InChIKey is GZXAXRMLPHMHQG-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H16N2/c1-10-4-8-12(9-5-10)7-3-2-6-11/h2-3,10H,4-5,7-9H2,1H3/b3-2+.
What are the key properties of (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile?
(E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile has a molecular weight of 164.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylpiperidin-1-yl)but-2-enenitrile is sourced from PubChem (CID 131236974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).