Methyl 3-chloro-1H-pyrrole-2-carboxylate

C₆H₆ClNO₂CAS 226410-00-0159.57 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₆H₆ClNO₂
Molar mass: 159.57 g/mol
Exact mass: 159.0087 Da
logP: 1.45Crippen estimate
Polar surface area: 42.1 Å²
H-bond donors / acceptors: 1 / 2
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

226410-00-0

SMILES

COC(=O)C1=C(C=CN1)Cl

InChIKey

YFKTWBUEAJFGRQ-UHFFFAOYSA-N

InChI

InChI=1S/C6H6ClNO2/c1-10-6(9)5-4(7)2-3-8-5/h2-3,8H,1H3

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Work with Methyl 3-chloro-1H-pyrrole-2-carboxylate

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

Methyl 2,6-dichlorobenzoate14920-87-753 % similar Methyl 2-chlorobenzoate610-96-850 % similar Methyl 3,4-dichlorobenzoate2905-68-249 % similar Methyl 1H-indole-4-carboxylate39830-66-548 % similar Methyl 2,3-dichlorobenzoate2905-54-647 % similar Methyl 3-chlorothiophene-2-carboxylate88105-17-347 % similar Methyl 2-pyrrolecarboxylate1193-62-047 % similar Methyl 2,5-dichlorobenzoate2905-69-346 % similar

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

Same formula

3,5-Dimethylisoxazole-4-carbonyl chloride31301-45-8 Picolinic acid hydrochloride636-80-6

Elsewhere

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