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

C₁₀H₄ClNO₂CAS 50743-20-9205.60 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₀H₄ClNO₂
Molar mass: 205.60 g/mol
Exact mass: 204.9931 Da
Melting point: 211–213 °C
logP: 2.32Crippen estimate
Polar surface area: 54.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Identifiers

CAS number

50743-20-9

SMILES

N#Cc1coc2ccc(Cl)cc2c1=O

InChIKey

JHWOLPAENJJAJP-UHFFFAOYSA-N

InChI

InChI=1S/C10H4ClNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H

Weigh it out

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

Names and synonyms

2 names

4H-1-Benzopyran-3-carbonitrile, 6-chloro-4-oxo-
6-Chloro-3-cyanochromone

Work with 6-Chloro-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-Bromo-4-oxo-4H-1-benzopyran-3-carbonitrile52817-13-766 % similar 2,5-Dichlorobenzonitrile21663-61-643 % similar 2,4-Dichlorobenzonitrile6574-98-743 % similar 5-Chloro-2-nitrobenzonitrile34662-31-241 % similar 4-Chloro-2-nitrobenzonitrile34662-32-341 % similar 2-Amino-4-chlorobenzonitrile38487-86-440 % similar 4-Chloro-2-methylbenzonitrile50712-68-040 % similar 5-Chloro-2-fluorobenzonitrile57381-34-740 % similar

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

Elsewhere

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