2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one

C₁₂H₁₀BrNO₂CAS 104777-39-1280.12 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₁₂H₁₀BrNO₂
Molar mass: 280.12 g/mol
Exact mass: 278.9895 Da
logP: 3.23Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Identifiers

CAS number

104777-39-1

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)CBr

InChIKey

QKOOGOQWNSWJFQ-UHFFFAOYSA-N

InChI

InChI=1S/C12H10BrNO2/c1-8-11(10(15)7-13)12(14-16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

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Names and synonyms

1 names

4-(Bromoacetyl)-5-methyl-3-phenylisoxazole

Work with 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one

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

5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-460 % similar 5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-260 % similar 1-[1,1′-Biphenyl]-4-yl-2-bromoethanone135-73-945 % similar Valdecoxib181695-72-742 % similar 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride4462-55-942 % similar 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3919-76-441 % similar 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride25629-50-940 % similar 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid23598-72-340 % similar

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

Elsewhere

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