2-Amino-3-bromo-5-nitrobenzonitrile

C₇H₄BrN₃O₂CAS 17601-94-4242.03 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Nitro Primary amine

Properties

Molecular formula: C₇H₄BrN₃O₂
Molar mass: 242.03 g/mol
Exact mass: 240.9487 Da
Melting point: 190–192 °C
logP: 1.81Crippen estimate
Polar surface area: 93.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed75.9% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation98.1% of notifiers

Aggregated from 54 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

17601-94-4

SMILES

N#Cc1cc([N+](=O)[O-])cc(Br)c1N

InChIKey

MUHLVSZIVTURCZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2

Weigh it out

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

Names and synonyms

7 names

Benzonitrile, 2-amino-3-bromo-5-nitro-
2-Bromo-6-cyano-4-nitroaniline
2-Cyano-4-nitro-6-bromoaniline
3-Bromo-5-nitroanthranilonitrile
2-Bromo-4-nitro-6-cyanoaniline
6-Bromo-2-cyano-4-nitroaniline
2-Cyano-6-bromo-4-nitroaniline

Work with 2-Amino-3-bromo-5-nitrobenzonitrile

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

2,6-Dibromo-4-nitroaniline827-94-169 % similar 2-Amino-3-chloro-5-nitrobenzonitrile20352-84-566 % similar 2-Bromo-5-nitrobenzonitrile134604-07-263 % similar 2-Bromo-4,6-dinitroaniline1817-73-862 % similar 2-Bromo-6-chloro-4-nitroaniline99-29-660 % similar 2-Bromo-6-methyl-4-nitroaniline102170-56-959 % similar 2-Cyano-4-nitroaniline17420-30-355 % similar 2-Amino-3,5-dibromobenzonitrile68385-95-554 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-5-nitro-1H-indazole67400-25-3 3-Bromo-6-nitroindazole70315-68-3 3-Bromo-7-nitroindazole74209-34-0 6-Bromo-4-nitro-1H-indazole885518-46-7

Elsewhere

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