chempirical

4-Bromo-2,3-dimethyl-6-nitroaniline

C8H9BrN2O2CAS 108485-13-8245.08 g/mol

Open in Covalent MOL file
NH2N+OO−Br
Aryl halideNitroPrimary amine

Properties

Molecular formula
C8H9BrN2O2
Molar mass
245.08 g/mol
Exact mass
243.9847 Da
logP
2.56Crippen estimate
Polar surface area
69.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
108485-13-8
SMILES
CC1=C(C=C(C(=C1C)N)[N+](=O)[O-])Br
InChIKey
XRYVCCUUPIZPMI-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrN2O2/c1-4-5(2)8(10)7(11(12)13)3-6(4)9/h3H,10H2,1-2H3

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Work with 4-Bromo-2,3-dimethyl-6-nitroaniline

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-Bromo-4-methyl-6-nitrobenzenamine827-24-763 % similar 2-Bromo-4,6-dinitroaniline1817-73-858 % similar 2-Bromo-6-nitrotoluene55289-35-557 % similar 2-Bromo-4-fluoro-6-nitroaniline10472-88-556 % similar 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene502496-33-556 % similar 4-Amino-2,6-dinitrotoluene19406-51-056 % similar 4-Bromo-2-methyl-6-nitrobenzenamine77811-44-055 % similar 2-Bromo-4-chloro-6-nitrobenzenamine827-25-855 % similar

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

Elsewhere

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