chempirical

5-Bromo-2-methyl-3-nitrobenzoic acid

C8H6BrNO4CAS 107650-20-4260.04 g/mol

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

Properties

Molecular formula
C8H6BrNO4
Molar mass
260.04 g/mol
Exact mass
258.9480 Da
logP
2.36Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
107650-20-4
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)O
InChIKey
DXUUJILVHXQDCV-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)

Weigh it out

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

Work with 5-Bromo-2-methyl-3-nitrobenzoic 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

2-Methyl-3,5-dinitrobenzoic acid28169-46-271 % similar 5-Fluoro-2-methyl-3-nitrobenzoic acid850462-64-569 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-465 % similar Methyl 5-bromo-2-methyl-3-nitrobenzoate220514-28-364 % similar 2-Methyl-3-nitrobenzoic acid1975-50-460 % similar 5-Methyl-2-nitrobenzoic acid3113-72-253 % similar Nitroterephthalic acid610-29-752 % similar 2-Bromo-3,5-dinitrobenzoic acid116529-60-352 % similar

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

Same formula

Methyl 2-bromo-4-nitrobenzoate100959-22-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook