chempirical

3-Bromoisonicotinic acid

C6H4BrNO2CAS 13959-02-9202.01 g/mol

Open in Covalent MOL file
OHONBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C6H4BrNO2
Molar mass
202.01 g/mol
Exact mass
200.9425 Da
Melting point
220 °C
logP
1.54Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
13959-02-9
SMILES
O=C(O)c1ccncc1Br
InChIKey
AVXWWBFBRTXBRM-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)

Weigh it out

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

Names and synonyms

3 names
  • 4-Pyridinecarboxylic acid, 3-bromo-
  • Isonicotinic acid, 3-bromo-
  • 3-Bromo-4-pyridinecarboxylic acid

Work with 3-Bromoisonicotinic 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

Cinchomeronic acid490-11-967 % similar 3-Hydroxy-4-pyridinecarboxylic acid10128-71-961 % similar 1-(3-Bromopyridin-4-yl)ethanone111043-06-259 % similar 2-Bromobenzoic acid88-65-358 % similar 4-Chloronicotinic acid10177-29-454 % similar 4-Methylnicotinic acid3222-50-254 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-352 % similar Bromoterephthalic acid586-35-651 % similar

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

Same formula

5-Bromonicotinic acid20826-04-4 1-Bromo-2-nitrobenzene577-19-5 1-Bromo-3-nitrobenzene585-79-5 1-Bromo-4-nitrobenzene586-78-7

Elsewhere

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