3-Cyano-4,6-dimethylcoumarin

C₁₂H₉NO₂CAS 56394-28-6199.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₉NO₂
Molar mass: 199.21 g/mol
Exact mass: 199.0633 Da
logP: 2.28Crippen estimate
Polar surface area: 54.0 Å²
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

56394-28-6

SMILES

CC1=CC2=C(C=C1)OC(=O)C(=C2C)C#N

InChIKey

UXGFULJYXBXUDP-UHFFFAOYSA-N

InChI

InChI=1S/C12H9NO2/c1-7-3-4-11-9(5-7)8(2)10(6-13)12(14)15-11/h3-5H,1-2H3

Weigh it out

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Work with 3-Cyano-4,6-dimethylcoumarin

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-3-cyano-4-methylcoumarin56394-22-071 % similar 3-Cyano-4-methylcoumarin24526-69-069 % similar 3-Cyano-6-methylchromone50743-18-547 % similar 6-Methyl-2-phenyl-chromen-4-one29976-75-842 % similar 4-Hydroxy-6-methylcoumarin13252-83-041 % similar 6-Methylchromone-2-carboxylic acid5006-44-037 % similar 3-Cyanocoumarin15119-34-337 % similar 4-Methylphthalonitrile63089-50-937 % similar

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

Same formula

3-Nitrobiphenyl2113-58-8 2-Phenyl-3-pyridinecarboxylic acid33421-39-5 Phenyl 3-pyridinecarboxylate3468-53-9 6-Phenylpyridine-2-carboxylic acid39774-28-2 4-(2-Pyridyl)benzoic acid4385-62-0 4-Pyridin-3-yl-benzoic acid4385-75-5 4-(4-Pyridyl)benzoic acid4385-76-6 3-(Pyridin-3-yl)benzoic acid4385-77-7

Elsewhere

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