2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile

C13H13N3 — CID 854221

IUPAC2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile
SMILESCCCN1C=CC(=CC=C(C#N)C#N)C=C1
InChIInChI=1S/C13H13N3/c1-2-7-16-8-5-12(6-9-16)3-4-13(10-14)11-15/h3-6,8-9H,2,7H2,1H3
InChIKeyVRAKONDMEMVGDZ-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.64
Rot. Bonds3

About 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile

2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile (PubChem CID 854221) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile
PubChem CID854221
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile
SMILESCCCN1C=CC(=CC=C(C#N)C#N)C=C1
InChIInChI=1S/C13H13N3/c1-2-7-16-8-5-12(6-9-16)3-4-13(10-14)11-15/h3-6,8-9H,2,7H2,1H3
InChIKeyVRAKONDMEMVGDZ-UHFFFAOYSA-N
XLogP2.64
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile 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 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile?
The IUPAC name of 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile (CID 854221) is 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile?
The canonical SMILES for 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile is CCCN1C=CC(=CC=C(C#N)C#N)C=C1.
What is the InChIKey of 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile?
The InChIKey is VRAKONDMEMVGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-7-16-8-5-12(6-9-16)3-4-13(10-14)11-15/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile?
2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile has a molecular weight of 211.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-propyl-4-pyridinylidene)ethylidene]propanedinitrile is sourced from PubChem (CID 854221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).