chempirical

2-Amino-3-bromo-5-nitrobenzonitrile

C7H4BrN3O2CAS 17601-94-4242.03 g/mol

Open in Covalent MOL file
NN+OO−BrH2N
Aryl halideNitrileNitroPrimary 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 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

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-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 4-Nitrophthalonitrile31643-49-953 % similar 3,5-Dinitrobenzonitrile4110-35-449 % similar

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

Elsewhere

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