chempirical

3-(Chloromethyl)-1,2,4-oxadiazole

C3H3ClN2OCAS 51791-12-9118.52 g/mol

Open in Covalent MOL file
NNOCl
Alkyl halide

Properties

Molecular formula
C3H3ClN2O
Molar mass
118.52 g/mol
Exact mass
117.9934 Da
logP
0.81Crippen estimate
Polar surface area
38.9 Ų
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
51791-12-9
SMILES
C1=NC(=NO1)CCl
InChIKey
YSNKGJCEHOJIDK-UHFFFAOYSA-N
InChI
InChI=1S/C3H3ClN2O/c4-1-3-5-2-7-6-3/h2H,1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-(Chloromethyl)-1,2,4-oxadiazole

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

2-(Chloromethyl)pyrimidine hydrochloride936643-80-038 % similar 3-(Chloromethyl)-1-methyl-1H-1,2,4-triazole hydrochloride135206-76-735 % similar 3-(Chloromethyl)-5-phenyl-1,2,4-oxadiazole1201-68-934 % similar 2-Chloromethyloxazole185246-17-733 % similar 2-(Chloromethyl)pyrimidin-4-amine79651-35-733 % similar 2-(Chloromethyl)-4,6-dimethoxypyrimidine114108-86-030 % similar 3-(Chloromethyl)-5-methyl-1,2-oxazole35166-37-130 % similar 5-Chloromethyl-1H-tetrazole55408-11-230 % similar

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

Elsewhere

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