4-(2-Nitrovinyl)indole

C₁₀H₈N₂O₂CAS 49839-99-8188.19 g/mol

Open in Covalent MOL file

Alkene Nitro

Properties

Molecular formula: C₁₀H₈N₂O₂
Molar mass: 188.19 g/mol
Exact mass: 188.0586 Da
logP: 2.42Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2
Double bonds: ZE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

49839-99-8

SMILES

C1=CC(=C2C=CNC2=C1)/C=C\[N+](=O)[O-]

InChIKey

DQVWAEMRCAYLKH-ALCCZGGFSA-N

InChI

InChI=1S/C10H8N2O2/c13-12(14)7-5-8-2-1-3-10-9(8)4-6-11-10/h1-7,11H/b7-5-

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.10 (br s, 1H), 7.56 (d, J = 10.8 Hz, 1H), 7.30 (dd, J = 8.1, 1.0 Hz, 1H), 7.21 (d, J = 3.1 Hz, 1H), 7.18 (m, J = 7.1, 1.0 Hz, 1H), 7.16 (m, J = 8.1, 7.1 Hz, 1H), 6.73 (d, J = 10.8 Hz, 1H), 6.56 (d, J = 3.1 Hz, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 135.8, 133.8, 133.5, 129.9, 125.6, 124.2, 122.0, 117.5, 110.4, 102.6.

[M + H]+

[M + H]+ Calcd for C10H9N2O2 189.0659

[M + Na]+

[M + Na]+ Calcd for C10H8N2NaO2 211.0478

[M − H]−

[M − H]− Calcd for C10H7N2O2 187.0513

Elemental analysis

Anal. Calcd for C10H8N2O2: C, 63.83; H, 4.29; N, 14.89.