3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propionitrile

C₇H₈N₄O₂CAS 89128-08-5180.17 g/mol

Open in Covalent MOL file

Nitrile Nitro

Properties

Molecular formula: C₇H₈N₄O₂
Molar mass: 180.17 g/mol
Exact mass: 180.0647 Da
logP: 1.01Crippen estimate
Polar surface area: 84.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

89128-08-5

SMILES

CC1=NC(=CN1CCC#N)[N+](=O)[O-]

InChIKey

DXHSGLFIHQQUIN-UHFFFAOYSA-N

InChI

InChI=1S/C7H8N4O2/c1-6-9-7(11(12)13)5-10(6)4-2-3-8/h5H,2,4H2,1H3

Weigh it out

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

Work with 3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propionitrile

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-Cyanoethyl-2-methylimidazole23996-55-644 % similar 2E4Mz-cn23996-25-041 % similar 5-Methyl-2-nitropyridine1074-38-034 % similar 1-Methyl-4-nitroimidazole3034-41-134 % similar Metronidazole443-48-134 % similar 4-Nitrophenylacetonitrile555-21-533 % similar Dimetridazole551-92-833 % similar 2-Nitrobenzeneacetonitrile610-66-233 % similar

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

Same formula

Theophylline58-55-9 Paraxanthine611-59-6 Theobromine83-67-0

Elsewhere

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