4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile

C17H11N3O — CID 51086334

IUPAC4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)C(C#N)c2ccccn2)cc1
InChIInChI=1S/C17H11N3O/c18-11-14-6-4-13(5-7-14)8-9-17(21)15(12-19)16-3-1-2-10-20-16/h1-10,15H/b9-8+
InChIKeyYPHBJKGKISPRTL-CMDGGOBGSA-N
MW273.30 g/mol
LogP2.84
Rot. Bonds4

About 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile

4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile (PubChem CID 51086334) has the molecular formula C17H11N3O and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile
PubChem CID51086334
Molecular FormulaC17H11N3O
Molecular Weight273.30 g/mol
Exact Mass273.09
IUPAC Name4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)C(C#N)c2ccccn2)cc1
InChIInChI=1S/C17H11N3O/c18-11-14-6-4-13(5-7-14)8-9-17(21)15(12-19)16-3-1-2-10-20-16/h1-10,15H/b9-8+
InChIKeyYPHBJKGKISPRTL-CMDGGOBGSA-N
XLogP2.84
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile (CID 51086334) is 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(=O)C(C#N)c2ccccn2)cc1.
What is the InChIKey of 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile?
The InChIKey is YPHBJKGKISPRTL-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H11N3O/c18-11-14-6-4-13(5-7-14)8-9-17(21)15(12-19)16-3-1-2-10-20-16/h1-10,15H/b9-8+.
What are the key properties of 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile?
4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile has a molecular weight of 273.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile is sourced from PubChem (CID 51086334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).