3-pyridin-4-ylbut-2-enenitrile

C9H8N2 — CID 76913842

IUPAC3-pyridin-4-ylbut-2-enenitrile
SMILESCC(=CC#N)c1ccncc1
InChIInChI=1S/C9H8N2/c1-8(2-5-10)9-3-6-11-7-4-9/h2-4,6-7H,1H3
InChIKeySCQJHYGVEYNGRW-UHFFFAOYSA-N
MW144.18 g/mol
LogP2.01
Rot. Bonds1

About 3-pyridin-4-ylbut-2-enenitrile

3-pyridin-4-ylbut-2-enenitrile (PubChem CID 76913842) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 3-pyridin-4-ylbut-2-enenitrile.

Molecular Properties

Compound Name3-pyridin-4-ylbut-2-enenitrile
PubChem CID76913842
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name3-pyridin-4-ylbut-2-enenitrile
SMILESCC(=CC#N)c1ccncc1
InChIInChI=1S/C9H8N2/c1-8(2-5-10)9-3-6-11-7-4-9/h2-4,6-7H,1H3
InChIKeySCQJHYGVEYNGRW-UHFFFAOYSA-N
XLogP2.01
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-pyridin-4-ylbut-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 3-pyridin-4-ylbut-2-enenitrile?
The IUPAC name of 3-pyridin-4-ylbut-2-enenitrile (CID 76913842) is 3-pyridin-4-ylbut-2-enenitrile.
What is the SMILES notation for 3-pyridin-4-ylbut-2-enenitrile?
The canonical SMILES for 3-pyridin-4-ylbut-2-enenitrile is CC(=CC#N)c1ccncc1.
What is the InChIKey of 3-pyridin-4-ylbut-2-enenitrile?
The InChIKey is SCQJHYGVEYNGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-8(2-5-10)9-3-6-11-7-4-9/h2-4,6-7H,1H3.
What are the key properties of 3-pyridin-4-ylbut-2-enenitrile?
3-pyridin-4-ylbut-2-enenitrile has a molecular weight of 144.18 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylbut-2-enenitrile is sourced from PubChem (CID 76913842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).