1-Methyl-1H-imidazole-5-carbaldehyde

C₅H₆N₂OCAS 39021-62-0110.12 g/mol

Open in Covalent MOL file

Aldehyde

Properties

Molecular formula: C₅H₆N₂O
Molar mass: 110.12 g/mol
Exact mass: 110.0480 Da
logP: 0.23Crippen estimate
Polar surface area: 34.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed89.1% of notifiers
H315 Causes skin irritation97.8% of notifiers
H317 May cause an allergic skin reaction87% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

39021-62-0

SMILES

CN1C=NC=C1C=O

InChIKey

BNYKZFOZWZMEJD-UHFFFAOYSA-N

InChI

InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

1-Methyl-1H-imidazole-5-carboxaldehyde

Work with 1-Methyl-1H-imidazole-5-carbaldehyde

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-Methyl-1H-pyrrole-2-carboxaldehyde1192-58-147 % similar 5-Chloro-1-methyl-1H-imidazole872-49-145 % similar 4-Iodo-1-methyl-1H-imidazole-5-carbaldehyde189014-13-944 % similar 5-Bromo-1-methyl-1H-imidazole1003-21-043 % similar 5-Iodo-1-methyl-1H-imidazole71759-88-143 % similar 1-Benzyl-1H-imidazole-5-carboxaldehyde85102-99-443 % similar 4-Bromo-1-methyl-1H-imidazole-5-carbaldehyde141524-74-540 % similar 1-Methyl-1H-imidazole-5-carboxylic acid41806-40-040 % similar

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

Same formula

3-Methyl-1H-pyrazole-4-carbaldehyde112758-40-4 6-Methylpyridazin-3(2H)-one13327-27-0 1-Methyl-2-imidazolecarboxaldehyde13750-81-7 3-Hydroxypentanedinitrile13880-89-2 2-Aminopyridine N-oxide14150-95-9 4-Methylpyrimidin-2-ol hydrochloride15231-48-8 2-Amino-3-hydroxypyridine16867-03-1 1-Methyl-1H-imidazole-4-carbaldehyde17289-26-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook