6-Bromo-4-oxo-4H-1-benzopyran-3-carbonitrile

C₁₀H₄BrNO₂CAS 52817-13-7250.05 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₀H₄BrNO₂
Molar mass: 250.05 g/mol
Exact mass: 248.9425 Da
logP: 2.43Crippen estimate
Polar surface area: 54.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Identifiers

CAS number

52817-13-7

SMILES

N#Cc1coc2ccc(Br)cc2c1=O

InChIKey

MGVVCEKLWMZFLS-UHFFFAOYSA-N

InChI

InChI=1S/C10H4BrNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H

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

Names and synonyms

2 names

4H-1-Benzopyran-3-carbonitrile, 6-bromo-4-oxo-
6-Bromo-3-cyanochromone

Work with 6-Bromo-4-oxo-4H-1-benzopyran-3-carbonitrile

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

6-Chloro-4-oxo-4H-1-benzopyran-3-carbonitrile50743-20-966 % similar 4-Bromo-2-fluorobenzonitrile105942-08-340 % similar 5-Bromo-2-iodobenzonitrile121554-10-740 % similar 4-Bromo-2-chlorobenzonitrile154607-01-940 % similar 5-Bromo-2-methylbenzonitrile156001-51-340 % similar 5-Bromo-2-fluorobenzonitrile179897-89-340 % similar 2-Amino-5-bromobenzonitrile39263-32-640 % similar 5-Bromo-2-hydroxybenzonitrile40530-18-540 % similar

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

Elsewhere

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