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

C16H12N2O — CID 67851267

IUPAC3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile
SMILESCC(=O)/C(=C/c1cccc(C#N)c1)c1ccccn1
InChIInChI=1S/C16H12N2O/c1-12(19)15(16-7-2-3-8-18-16)10-13-5-4-6-14(9-13)11-17/h2-10H,1H3/b15-10-
InChIKeyRZNHMWBRBRZTOP-GDNBJRDFSA-N
MW248.28 g/mol
LogP3.08
Rot. Bonds3

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

3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile (PubChem CID 67851267) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile
PubChem CID67851267
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile
SMILESCC(=O)/C(=C/c1cccc(C#N)c1)c1ccccn1
InChIInChI=1S/C16H12N2O/c1-12(19)15(16-7-2-3-8-18-16)10-13-5-4-6-14(9-13)11-17/h2-10H,1H3/b15-10-
InChIKeyRZNHMWBRBRZTOP-GDNBJRDFSA-N
XLogP3.08
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile (CID 67851267) is 3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile is CC(=O)/C(=C/c1cccc(C#N)c1)c1ccccn1.
What is the InChIKey of 3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile?
The InChIKey is RZNHMWBRBRZTOP-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H12N2O/c1-12(19)15(16-7-2-3-8-18-16)10-13-5-4-6-14(9-13)11-17/h2-10H,1H3/b15-10-.
What are the key properties of 3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile?
3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-oxo-2-pyridin-2-ylbut-1-enyl]benzonitrile is sourced from PubChem (CID 67851267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).