4-benzylidenehexa-2,5-dienenitrile

C13H11N — CID 88542343

IUPAC4-benzylidenehexa-2,5-dienenitrile
SMILESC=CC(C=CC#N)=Cc1ccccc1
InChIInChI=1S/C13H11N/c1-2-12(9-6-10-14)11-13-7-4-3-5-8-13/h2-9,11H,1H2
InChIKeyLYNWUGGMODQDFM-UHFFFAOYSA-N
MW181.24 g/mol
LogP3.34
Rot. Bonds3

About 4-benzylidenehexa-2,5-dienenitrile

4-benzylidenehexa-2,5-dienenitrile (PubChem CID 88542343) has the molecular formula C13H11N and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-benzylidenehexa-2,5-dienenitrile.

Molecular Properties

Compound Name4-benzylidenehexa-2,5-dienenitrile
PubChem CID88542343
Molecular FormulaC13H11N
Molecular Weight181.24 g/mol
Exact Mass181.09
IUPAC Name4-benzylidenehexa-2,5-dienenitrile
SMILESC=CC(C=CC#N)=Cc1ccccc1
InChIInChI=1S/C13H11N/c1-2-12(9-6-10-14)11-13-7-4-3-5-8-13/h2-9,11H,1H2
InChIKeyLYNWUGGMODQDFM-UHFFFAOYSA-N
XLogP3.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylidenehexa-2,5-dienenitrile?
The IUPAC name of 4-benzylidenehexa-2,5-dienenitrile (CID 88542343) is 4-benzylidenehexa-2,5-dienenitrile.
What is the SMILES notation for 4-benzylidenehexa-2,5-dienenitrile?
The canonical SMILES for 4-benzylidenehexa-2,5-dienenitrile is C=CC(C=CC#N)=Cc1ccccc1.
What is the InChIKey of 4-benzylidenehexa-2,5-dienenitrile?
The InChIKey is LYNWUGGMODQDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N/c1-2-12(9-6-10-14)11-13-7-4-3-5-8-13/h2-9,11H,1H2.
What are the key properties of 4-benzylidenehexa-2,5-dienenitrile?
4-benzylidenehexa-2,5-dienenitrile has a molecular weight of 181.24 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidenehexa-2,5-dienenitrile is sourced from PubChem (CID 88542343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).