5-Nitro-2-furonitrile

C₅H₂N₂O₃CAS 59-82-5138.08 g/mol

Open in Covalent MOL file

Nitrile Nitro

Properties

Molecular formula: C₅H₂N₂O₃
Molar mass: 138.08 g/mol
Exact mass: 138.0065 Da
logP: 1.06Crippen estimate
Polar surface area: 80.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H311 Toxic in contact with skin80% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, 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

59-82-5

SMILES

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

InChIKey

DUJNJLFQOODDNJ-UHFFFAOYSA-N

InChI

InChI=1S/C5H2N2O3/c6-3-4-1-2-5(10-4)7(8)9/h1-2H

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.51 (d, J = 3.3 Hz, 1H), 7.00 (d, J = 3.3 Hz, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 163.0, 127.7, 118.7, 114.2, 105.0.

[M + H]+

[M + H]+ Calcd for C5H3N2O3 139.0138

[M + Na]+

[M + Na]+ Calcd for C5H2N2NaO3 160.9958

[M − H]−

[M − H]− Calcd for C5HN2O3 136.9993

Elemental analysis

Anal. Calcd for C5H2N2O3: C, 43.49; H, 1.46; N, 20.29.

Weigh it out

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

Work with 5-Nitro-2-furonitrile

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-Nitrofurfural698-63-547 % similar 4-Nitrobenzonitrile619-72-746 % similar 2,6-Dinitrobenzonitrile35213-00-444 % similar 2-Nitrobenzonitrile612-24-844 % similar 5-Nitro-2-furoyl chloride25084-14-444 % similar 5-Nitro-2-furoic acid645-12-544 % similar 3-(5-Nitro-2-furyl)acrolein1874-22-243 % similar 5-Nitrothiophene-2-carbonitrile16689-02-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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