chempirical

Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

C9H13NO2CAS 2199-51-1167.21 g/mol

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OONH
Ester

Properties

Molecular formula
C9H13NO2
Molar mass
167.21 g/mol
Exact mass
167.0946 Da
Melting point
157–158 °C
Boiling point
159–160 °C (at 10 Torr)
logP
1.81Crippen estimate
Polar surface area
42.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

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
2199-51-1
SMILES
CCOC(=O)c1c(C)c[nH]c1C
InChIKey
QWSFDUPEOPMXCV-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3

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Names and synonyms

8 names
  • 1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester
  • Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester
  • 2,4-Dimethyl-3-carbethoxypyrrole
  • Ethyl 2,4-dimethylpyrrole-3-carboxylate
  • 2,4-Dimethyl-3-(ethoxycarbonyl)pyrrole
  • 3-(Ethoxycarbonyl)-2,4-dimethylpyrrole
  • 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
  • NSC 13425

Work with Ethyl 2,4-dimethyl-1H-pyrrole-3-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

Otava-bb bb71185609093284-47-756 % similar Ethyl 2,4,6-trimethylbenzoate1754-55-855 % similar 2,4-Dimethyl-3,5-dicarbethoxypyrrole2436-79-553 % similar 1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone2386-25-651 % similar Ethyl 2-amino-4-methylthiophene-3-carboxylate43088-42-250 % similar Ethyl 2,4-dimethylnicotinate37669-78-649 % similar Ethyl 2-hydroxy-6-methylbenzoate6555-40-449 % similar Ethyl 4-methyl-1H-pyrrole-2-carboxylate40611-85-649 % similar

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

Same formula

Azaspirodecanedione1075-89-4 1-Cyanocyclohexaneacetic acid133481-09-1 2-(2-Methoxyphenoxy)ethanamine1836-62-0 2,4-Dimethoxybenzylamine20781-20-8 2,6-Dimethoxybenzylamine20781-22-0 Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate2199-44-2 (1S,2S)-2-Amino-1-phenyl-1,3-propanediol28143-91-1 2,5-Dimethoxybenzenemethanamine3275-95-4

Elsewhere

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