chempirical

2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxaldehyde

C13H13NOCAS 83-18-1199.25 g/mol

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ON
Aldehyde

Properties

Molecular formula
C13H13NO
Molar mass
199.25 g/mol
Exact mass
199.0997 Da
Melting point
89–90 °C (decomposes)
Boiling point
190 °C (at 12 Torr)
logP
2.91Crippen estimate
Polar surface area
22.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
83-18-1
SMILES
Cc1cc(C=O)c(C)n1-c1ccccc1
InChIKey
LNROIXNEIZSESG-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3

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Names and synonyms

7 names
  • 1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-
  • Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-
  • 3-Formyl-2,5-dimethyl-1-phenylpyrrole
  • 2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
  • NSC 68230
  • 2,5-Dimethyl-1-phenylpyrrole-3-carbaldehyde
  • 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde

Work with 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxaldehyde

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

2,5-Dimethyl-1-phenylpyrrole83-24-945 % similar 4-Formylantipyrine950-81-243 % similar 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxaldehyde22042-79-142 % similar Antipyrine60-80-038 % similar 2-Chlorobenzaldehyde89-98-535 % similar [1,1′-Biphenyl]-2-carboxaldehyde1203-68-534 % similar 3,5-Dimethyl-1-phenylpyrazole1131-16-434 % similar 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde947-95-534 % similar

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

Same formula

3-Methoxydiphenylamine101-16-6 4-(Benzylamino)phenol103-14-0 4-Phenoxybenzenemethanamine107622-80-0 N-(4-Methoxyphenyl)aniline1208-86-2 2-Aminobenzhydrol13209-38-6 3-(Benzyloxy)aniline1484-26-0 2-Benzyloxyaniline20012-63-9 4-Oxo-1-phenylcyclohexanecarbonitrile25115-74-6

Elsewhere

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