chempirical

2-Bromo-3,5-dinitrobenzoic acid

C7H3BrN2O6CAS 116529-60-3291.01 g/mol

Open in Covalent MOL file
OHON+OO−N+OO−Br
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7H3BrN2O6
Molar mass
291.01 g/mol
Exact mass
289.9174 Da
Melting point
213 °C
logP
1.96Crippen estimate
Polar surface area
123.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
116529-60-3
SMILES
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br
InChIKey
BBKJKUFARRJPRP-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)

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Names and synonyms

1 names
  • Benzoic acid, 2-bromo-3,5-dinitro-

Work with 2-Bromo-3,5-dinitrobenzoic acid

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

3,5-Dinitrosalicylic acid609-99-468 % similar 2-Chloro-3,5-dinitrobenzoic acid2497-91-866 % similar 2-Methyl-3,5-dinitrobenzoic acid28169-46-266 % similar 2,5-Dinitrobenzoic acid610-28-663 % similar 2,4-Dinitrobenzoic acid610-30-063 % similar 2-Bromo-5-nitrobenzoic acid943-14-660 % similar Nitroterephthalic acid610-29-755 % similar 5-Nitroisophthalic acid618-88-254 % similar

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

Elsewhere

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