chempirical

2-Bromo-4-nitrobenzoic acid

C7H4BrNO4CAS 16426-64-5246.02 g/mol

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

Properties

Molecular formula
C7H4BrNO4
Molar mass
246.02 g/mol
Exact mass
244.9324 Da
logP
2.06Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
16426-64-5
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Br)C(=O)O
InChIKey
CEXGTXNIIFSPSF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)

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Work with 2-Bromo-4-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

2,4-Dinitrobenzoic acid610-30-068 % similar 2-Amino-4-nitrobenzoic acid619-17-067 % similar 2-Hydroxy-4-nitrobenzoic acid619-19-267 % similar 2-Methyl-4-nitrobenzoic acid1975-51-565 % similar 2-Fluoro-4-nitrobenzoic acid403-24-765 % similar 2,5-Dinitrobenzoic acid610-28-664 % similar 5-Nitrosalicylic acid96-97-963 % similar 2-Methyl-5-nitrobenzoic acid1975-52-661 % similar

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

Same formula

3-Bromo-4-nitrobenzoic acid101420-81-9 4-Bromo-2,6-pyridinedicarboxylic Acid162102-81-0 3-Bromo-2-hydroxy-5-nitrobenzaldehyde16789-84-7 2-Bromo-3-nitrobenzoic acid573-54-6 2-Bromo-5-nitrobenzoic acid943-14-6

Elsewhere

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