chempirical

6-Bromo-3-cyano-4-methylcoumarin

C11H6BrNO2CAS 56394-22-0264.08 g/mol

Open in Covalent MOL file
OOBrN
Aryl halideNitrile

Properties

Molecular formula
C11H6BrNO2
Molar mass
264.08 g/mol
Exact mass
262.9582 Da
logP
2.74Crippen estimate
Polar surface area
54.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
56394-22-0
SMILES
CC1=C(C(=O)OC2=C1C=C(C=C2)Br)C#N
InChIKey
NPCFOYALAZMRDI-UHFFFAOYSA-N
InChI
InChI=1S/C11H6BrNO2/c1-6-8-4-7(12)2-3-10(8)15-11(14)9(6)5-13/h2-4H,1H3

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Work with 6-Bromo-3-cyano-4-methylcoumarin

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

3-Cyano-4,6-dimethylcoumarin56394-28-671 % similar 3-Cyano-4-methylcoumarin24526-69-066 % similar 6-Bromo-4-oxo-4H-1-benzopyran-3-carbonitrile52817-13-745 % similar 2,8-Dibromodibenzofuran10016-52-144 % similar 2-Bromodibenzofuran86-76-042 % similar 6-Bromo-4-hydroxycoumarin4139-61-140 % similar 2-Bromobenzo(b)naphtho(2,3-d)furan1627917-16-139 % similar 6-Bromo-2-oxo-2H-chromene-3-carboxylic acid2199-87-338 % similar

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

Elsewhere

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