chempirical

1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]ethanone

C14H15NOCAS 83935-45-9213.28 g/mol

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Ketone

Properties

Molecular formula
C14H15NO
Molar mass
213.28 g/mol
Exact mass
213.1154 Da
Melting point
112–113 °C
logP
3.30Crippen estimate
Polar surface area
22.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
83935-45-9
SMILES
CC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIKey
QYTWQHUEXYLNLA-UHFFFAOYSA-N
InChI
InChI=1S/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3

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Names and synonyms

7 names
  • Ethanone, 1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-
  • 4-(2,5-Dimethylpyrrol-1-yl)acetophenone
  • 1-(4-Acetylphenyl)-2,5-dimethylpyrrole
  • 1-(4-Acetylphenyl)-2,5-dimethyl-1H-pyrrole
  • 1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]ethan-1-one
  • 1-[4-(2,5-Dimethyl-pyrrol-1-yl)-phenyl]-ethanone
  • 1-[4-(2,5-Dimethylpyrrol-1-yl)phenyl]ethanone

Work with 1-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]ethanone

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

1,4-Diacetylbenzene1009-61-658 % similar P-Methylacetophenone122-00-953 % similar 1-[4-(Dimethylamino)phenyl]ethanone2124-31-448 % similar 3,4-Dimethylacetophenone3637-01-248 % similar 1-[4-(1H-Imidazol-1-yl)phenyl]ethanone10041-06-247 % similar 4-Iodoacetophenone13329-40-347 % similar 1,1′-(Oxydi-4,1-phenylene)bis[ethanone]2615-11-447 % similar 4′-Fluoroacetophenone403-42-947 % similar

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

Same formula

4-Methoxy-2-methyl-N-phenylbenzenamine41317-15-1 Dibenzylhydroxylamine621-07-8

Elsewhere

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