5-Nitrothiophene-2-carbonitrile

C₅H₂N₂O₂SCAS 16689-02-4154.14 g/mol

Open in Covalent MOL file

Nitrile Nitro

Properties

Molecular formula: C₅H₂N₂O₂S
Molar mass: 154.14 g/mol
Exact mass: 153.9837 Da
logP: 1.53Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed89.1% of notifiers
H302 Harmful if swallowed10.9% of notifiers
H312 Harmful in contact with skin10.9% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage91.3% of notifiers
H319 Causes serious eye irritation10.9% of notifiers
H332 Harmful if inhaled10.9% of notifiers
H335 May cause respiratory irritation100% 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, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16689-02-4

SMILES

C1=C(SC(=C1)[N+](=O)[O-])C#N

InChIKey

FLYONFCGDKAMIH-UHFFFAOYSA-N

InChI

InChI=1S/C5H2N2O2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H

Weigh it out

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

Work with 5-Nitrothiophene-2-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

5-Nitro-2-thiophenecarboxaldehyde4521-33-951 % similar 2-Bromo-5-nitrothiophene13195-50-150 % similar 5-Formylthiophene-2-carbonitrile21512-16-346 % similar 4-Nitrobenzonitrile619-72-746 % similar 2,6-Dinitrobenzonitrile35213-00-444 % similar 2-Nitrobenzonitrile612-24-844 % similar 5-Nitro-2-thiophenecarboxylic acid6317-37-944 % similar 4-Nitrophthalonitrile31643-49-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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