1-Methyl-1H-imidazole-4-carbonitrile

C₅H₅N₃CAS 66121-69-5107.12 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₅H₅N₃
Molar mass: 107.12 g/mol
Exact mass: 107.0483 Da
logP: 0.29Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin33.3% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H331 Toxic if inhaled33.3% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

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

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

66121-69-5

SMILES

CN1C=C(N=C1)C#N

InChIKey

LAKVILSENFFPRR-UHFFFAOYSA-N

InChI

InChI=1S/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3

Weigh it out

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

Work with 1-Methyl-1H-imidazole-4-carbonitrile

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

4-Bromo-1-methyl-1H-imidazole25676-75-943 % similar 4-Iodo-1-methyl-1H-imidazole71759-87-043 % similar 1-Methyl-1H-imidazole-4-carbaldehyde17289-26-839 % similar (1-Methyl-1H-imidazol-4-yl)methanamine486414-83-939 % similar 1-Methyl-1H-imidazol-4-amine hydrochloride89088-69-739 % similar 1-Methyl-1H-imidazole-4,5-dicarbonitrile19485-35-938 % similar 1-Methyl-1H-imidazole-4-sulfonyl chloride137049-00-436 % similar 1-Methyl-4-nitroimidazole3034-41-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4(5)-Cyanomethylimidazole18502-05-1 Imidazol-1-yl-acetonitrile98873-55-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook