1-Methyl-1H-imidazole-4-carbaldehyde

C₅H₆N₂OCAS 17289-26-8110.12 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 swallowed100% of notifiers
H312 Harmful in contact with skin75% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled75% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

17289-26-8

SMILES

CN1C=C(N=C1)C=O

InChIKey

CQZXDIHVSPZIGF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 1-Methyl-1H-imidazole-4-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-Tritylimidazole-4-carboxaldehyde33016-47-644 % similar 4-Bromo-1-methyl-1H-imidazole25676-75-943 % similar 4-Iodo-1-methyl-1H-imidazole71759-87-043 % similar 1-Methyl-1H-pyrazole-4-carboxaldehyde25016-11-941 % similar 1-Methyl-1H-imidazole-4-sulfonyl chloride137049-00-440 % similar 1-Methyl-4-nitroimidazole3034-41-140 % similar 1-Methyl-1H-imidazole-4-carboxylic acid41716-18-140 % similar (1-Methyl-1H-imidazol-4-yl)methanamine486414-83-939 % similar

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

Same formula

3-Methyl-1H-pyrazole-4-carbaldehyde112758-40-4 6-Methyl-3(2H)-pyridazinone13327-27-0 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 5-Methylpyrimidin-4-ol17758-52-0

Elsewhere

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