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

C17H13N3 — CID 678888

IUPAC2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile
SMILESN#CC(C#N)=CC=C1C=CN(Cc2ccccc2)C=C1
InChIInChI=1S/C17H13N3/c18-12-17(13-19)7-6-15-8-10-20(11-9-15)14-16-4-2-1-3-5-16/h1-11H,14H2
InChIKeyYRJBZCLEEWWMSE-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.43
Rot. Bonds3

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

2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile (PubChem CID 678888) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile
PubChem CID678888
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile
SMILESN#CC(C#N)=CC=C1C=CN(Cc2ccccc2)C=C1
InChIInChI=1S/C17H13N3/c18-12-17(13-19)7-6-15-8-10-20(11-9-15)14-16-4-2-1-3-5-16/h1-11H,14H2
InChIKeyYRJBZCLEEWWMSE-UHFFFAOYSA-N
XLogP3.43
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.43
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 2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile?
The IUPAC name of 2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile (CID 678888) is 2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile?
The canonical SMILES for 2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile is N#CC(C#N)=CC=C1C=CN(Cc2ccccc2)C=C1.
What is the InChIKey of 2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile?
The InChIKey is YRJBZCLEEWWMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c18-12-17(13-19)7-6-15-8-10-20(11-9-15)14-16-4-2-1-3-5-16/h1-11H,14H2.
What are the key properties of 2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile?
2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile has a molecular weight of 259.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzyl-4-pyridinylidene)ethylidene]propanedinitrile is sourced from PubChem (CID 678888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).