chempirical

2-Bromo-5-nitrobenzonitrile

C7H3BrN2O2CAS 134604-07-2227.02 g/mol

Open in Covalent MOL file
N+OO−NBr
Aryl halideNitrileNitro

Properties

Molecular formula
C7H3BrN2O2
Molar mass
227.02 g/mol
Exact mass
225.9378 Da
logP
2.23Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
134604-07-2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C#N)Br
InChIKey
RKODNVITKISFKU-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H

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Names and synonyms

1 names
  • 1-Cyano-2-bromo-5-nitrobenzene

Work with 2-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

4-Nitrophthalonitrile31643-49-971 % similar 2-Chloro-5-nitrobenzonitrile16588-02-663 % similar 2-Cyano-4-nitroaniline17420-30-363 % similar 2-Methyl-5-nitrobenzonitrile939-83-363 % similar 2-Amino-3-bromo-5-nitrobenzonitrile17601-94-463 % similar 1-Bromo-2-chloro-4-nitrobenzene29682-39-159 % similar 1-Bromo-2,4-dinitrobenzene584-48-558 % similar 2-Bromo-5-nitroaniline10403-47-155 % similar

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

Elsewhere

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