chempirical

2,4,6-Trimethylbenzonitrile

C10H11NCAS 2571-52-0145.20 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C10H11N
Molar mass
145.20 g/mol
Exact mass
145.0891 Da
logP
2.48Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
2571-52-0
SMILES
CC1=CC(=C(C(=C1)C)C#N)C
InChIKey
SNIZBGQMWRHNDY-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,1-3H3

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Work with 2,4,6-Trimethylbenzonitrile

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

4-Hydroxy-2,6-dimethylbenzonitrile58537-99-862 % similar 2,6-Dimethylbenzonitrile6575-13-956 % similar 2,4-Dimethylbenzonitrile21789-36-654 % similar 3,5-Dimethylbenzonitrile22445-42-752 % similar 2,5-Dimethylbenzonitrile13730-09-150 % similar 2,4,6-Trimethylbenzeneacetonitrile34688-71-648 % similar 2-Chloro-6-methylbenzonitrile6575-09-347 % similar 1,2-Dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile5444-02-045 % similar

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

Same formula

2,5-Dimethylindole1196-79-8 2,5-Dimethylbenzeneacetonitrile16213-85-7 4-Ethynyl-N,N-dimethylaniline17573-94-3 Benzenebutanenitrile2046-18-6 7-Ethylindole22867-74-9 3,5-Dimethylbenzeneacetonitrile39101-54-7 α-Ethylbenzeneacetonitrile769-68-6 1,2-Dimethylindole875-79-6

Elsewhere

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