2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile

C16H15N3 — CID 71529644

IUPAC2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C=C/C=C(C#N)C#N)cc1
InChIInChI=1S/C16H15N3/c1-19(2)16-10-8-14(9-11-16)6-4-3-5-7-15(12-17)13-18/h3-11H,1-2H3/b5-3+,6-4+
InChIKeyBFARWNGBCHXSTB-GGWOSOGESA-N
MW249.32 g/mol
LogP3.30
Rot. Bonds4

About 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile

2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile (PubChem CID 71529644) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile
PubChem CID71529644
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C=C/C=C(C#N)C#N)cc1
InChIInChI=1S/C16H15N3/c1-19(2)16-10-8-14(9-11-16)6-4-3-5-7-15(12-17)13-18/h3-11H,1-2H3/b5-3+,6-4+
InChIKeyBFARWNGBCHXSTB-GGWOSOGESA-N
XLogP3.30
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile?
The IUPAC name of 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile (CID 71529644) is 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile is CN(C)c1ccc(/C=C/C=C/C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile?
The InChIKey is BFARWNGBCHXSTB-GGWOSOGESA-N. The full InChI is InChI=1S/C16H15N3/c1-19(2)16-10-8-14(9-11-16)6-4-3-5-7-15(12-17)13-18/h3-11H,1-2H3/b5-3+,6-4+.
What are the key properties of 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile?
2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile has a molecular weight of 249.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedinitrile is sourced from PubChem (CID 71529644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).