3-(4-tert-Butylphenyl)-3-oxopropanenitrile

C₁₃H₁₅NOCAS 475270-04-3201.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₅NO
Molar mass: 201.27 g/mol
Exact mass: 201.1154 Da
logP: 3.08Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

475270-04-3

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CC#N

InChIKey

LKZFEKFWLCDIBF-UHFFFAOYSA-N

InChI

InChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3

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Names and synonyms

1 names

4-tert-Butylbenzoylacetonitrile

Work with 3-(4-tert-Butylphenyl)-3-oxopropanenitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzoylacetonitrile614-16-461 % similar 1-[4-(1,1-Dimethylethyl)phenyl]-1-propanone71209-71-760 % similar 2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone21886-62-458 % similar 4-Bromobenzoylacetonitrile4592-94-358 % similar 4-Chlorobenzoylacetonitrile4640-66-858 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-958 % similar 4-Methoxybenzoylacetonitrile3672-47-758 % similar 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile122454-46-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene2094-99-7 2-Vinyl-2-oxazoline-styrene copolymer27341-52-2 2-(Formylmethylene)-1,3,3-trimethylindoline84-83-3

Elsewhere

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