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

C₁₃H₁₃NOCAS 83-18-1199.25 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H341 Suspected of causing genetic defects66.7% of notifiers
H351 Suspected of causing cancer66.7% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers
H400 Very toxic to aquatic life66.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects66.7% of notifiers
H412 Harmful to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

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

Weigh it out

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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

Laccase80498-15-349 % similar 2,5-Dimethyl-1-phenylpyrrole83-24-945 % similar 2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde950-81-243 % similar 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxaldehyde22042-79-142 % similar 2-Methylbenzaldehyde529-20-439 % similar Antipyrine60-80-038 % similar Phthalaldehyde643-79-838 % similar 2,3-Naphthalenedicarboxaldehyde7149-49-737 % 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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