5-Bromo-8-nitroisoquinoline

C₉H₅BrN₂O₂CAS 63927-23-1253.05 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₉H₅BrN₂O₂
Molar mass: 253.05 g/mol
Exact mass: 251.9534 Da
logP: 2.91Crippen estimate
Polar surface area: 56.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed95.1% of notifiers
H318 Causes serious eye damage95.1% of notifiers

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

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, P501

Identifiers

CAS number

63927-23-1

SMILES

C1=CC(=C2C=CN=CC2=C1[N+](=O)[O-])Br

InChIKey

ULGOLOXWHJEZNZ-UHFFFAOYSA-N

InChI

InChI=1S/C9H5BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-5H

Weigh it out

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

Reactions

SYNTHESIS OF 5-BROMOISOQUINOLINE AND 5-BROMO-8-NITROISOQUINOLINE (Isoquinoline, 5-bromo- and Isoquinoline, 5-bromo-8-nitro-)product

Work with 5-Bromo-8-nitroisoquinoline

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

5,8-Dibromoisoquinoline81045-39-858 % similar 1-Bromo-5-nitronaphthalene5328-76-757 % similar 5-Nitroisoquinoline607-32-955 % similar 4-Chloro-3-nitropyridine13091-23-149 % similar 3-Fluoro-4-nitropyridine13505-01-648 % similar 3-Methyl-4-nitropyridine1678-53-148 % similar 4-Methyl-3-nitropyridine5832-44-048 % similar 1-Bromo-2-nitrobenzene577-19-546 % similar

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

Elsewhere

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