4-(2-Acetyl-3-oxo-1-butenyl)benzonitrile

HCID 367453

Notes Reactions

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Basic information

CAS: 81764-99-0
Standard SMILES: CC(=O)C(=Cc1ccc(C#N)cc1)C(C)=O
InChIKey: WMUQCKSADOZOCX-UHFFFAOYSA-N
Molecular formula: C13H11NO2
Average molar mass: 213.23 g/mol
Monoisotopic mass: 213.07897859

Names & identifiers

Preferred name: 4-(2-Acetyl-3-oxo-1-butenyl)benzonitrile
IUPAC: 4-(2-acetyl-3-oxobut-1-enyl)benzonitrile

Names & synonyms

NSC6371804-(2-Acetyl-3-oxobut-1-en-1-yl)benzonitrile4-(2-Acetyl-3-oxo-1-butenyl)benzonitrile81764-99-0SCHEMBL231074DTXSID30327212WMUQCKSADOZOCX-UHFFFAOYSA-NNSC-6371803-(4-Cyanobenzylidene)-2,4-pentanedione4-(2-acetyl-3-oxo-but-1-enyl)benzonitrile

Database identifiers

CAS: 81764-99-0
PubChem CID: 367453
DTXSID: DTXSID30327212

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 57.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 349

Related reactions

10 records

New reaction record

HRID 90745As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 294653As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 313256As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 420643As productuspto-grants-2012_01

HRID 420644As reactantuspto-grants-2012_01

HRID 1947240As productuspto-grants-2013_03

HRID 1951377As productuspto-grants-2013_03

HRID 1951378As reactantuspto-grants-2013_03

Compound notes

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