3,5-Dimethyl-4-isoxazolecarbaldehyde

C₆H₇NO₂CAS 54593-26-9125.13 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₇NO₂
Molar mass: 125.13 g/mol
Exact mass: 125.0477 Da
logP: 1.10Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

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

54593-26-9

SMILES

CC1=C(C(=NO1)C)C=O

InChIKey

TVAYXKLCEILMEA-UHFFFAOYSA-N

InChI

InChI=1S/C6H7NO2/c1-4-6(3-8)5(2)9-7-4/h3H,1-2H3

Weigh it out

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Work with 3,5-Dimethyl-4-isoxazolecarbaldehyde

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-Iodo-3,5-dimethylisoxazole10557-85-443 % similar 4-Bromo-3,5-dimethylisoxazole10558-25-543 % similar 4-Amino-3,5-dimethylisoxazole31329-64-343 % similar 3,5-Dimethyl-4-nitroisoxazole1123-49-540 % similar 3,5-Dimethyl-4-isoxazolecarboxylic acid2510-36-340 % similar 3,5-Dimethylisoxazole-4-carbonyl chloride31301-45-840 % similar 3,5-Dimethylisoxazole-4-sulfonyl chloride80466-79-140 % similar 3,5-Dimethylisoxazole-4-boronic acid16114-47-939 % similar

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

Same formula

2-Cyanoethyl acrylate106-71-8 4-Methoxypyridine N-oxide1122-96-9 Methyl 2-pyrrolecarboxylate1193-62-0 N-Ethylmaleimide128-53-0 2-Propen-1-yl 2-cyanoacetate13361-32-5 4-Methylpyrrole-2-carboxylic acid18711-59-6 3-Methoxy-2(1H)-pyridinone20928-63-6 2-Aminoresorcinol3163-15-3

Elsewhere

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