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2-Acetoxy-3-chloro-3-(4'-isobutylphenyl)propionitrile

HCID 53808952
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CC(=O)OC(C#N)C(Cl)c1ccc(CC(C)C)cc1
InChIKey
FNSKXFNEMQVWJY-UHFFFAOYSA-N
Molecular formula
C15H18ClNO2
Average molar mass
279.76 g/mol
Monoisotopic mass
279.1026065

Names & identifiers

Preferred name
2-Acetoxy-3-chloro-3-(4'-isobutylphenyl)propionitrile
IUPAC
[2-chloro-1-cyano-2-[4-(2-methylpropyl)phenyl]ethyl] acetate

Names & synonyms

FNSKXFNEMQVWJY-UHFFFAOYSA-N2-acetoxy-3-chloro-3-(4'-isobutylphenyl)propionitrile

Database identifiers

PubChem CID
53808952

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
50.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
6
Heavy atoms
19
Formal charge
0
Complexity
339

Related reactions

2 records
New reaction record
HRID 164687 reaction equation
HRID 164687As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 1288101 reaction equation
HRID 1288101As reactantuspto-grants-1976_10

Compound notes

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