chempirical

3-Cyano-7-ethoxycoumarin

C12H9NO3CAS 117620-77-6215.21 g/mol

Open in Covalent MOL file
OOON
EtherNitrile

Properties

Molecular formula
C12H9NO3
Molar mass
215.21 g/mol
Exact mass
215.0582 Da
logP
2.06Crippen estimate
Polar surface area
63.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
117620-77-6
SMILES
CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N
InChIKey
YAFGHMIAFYQSCF-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3

Weigh it out

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

Work with 3-Cyano-7-ethoxycoumarin

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-Cyanocoumarin15119-34-356 % similar 7-Ethoxycoumarin31005-02-456 % similar 2-Ethoxynaphthalene93-18-543 % similar 3-Ethoxybenzonitrile25117-75-343 % similar 7-Ethoxy-4-methylcoumarin87-05-842 % similar 4′-Ethoxy[1,1′-biphenyl]-4-carbonitrile58743-78-540 % similar 2-Ethoxybenzonitrile6609-57-039 % similar Herniarin531-59-937 % similar

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

Same formula

N-(4-Acetylphenyl)maleimide1082-85-5 2-Nitrodiphenyl ether2216-12-8 2-Phenoxynicotinic acid35620-71-4 4′-Nitro[1,1′-biphenyl]-4-ol3916-44-7 Naphthalamic acid5811-88-1 1-Nitro-4-phenoxybenzene620-88-2 4-Phenyl-2-nitrophenol885-82-5

Elsewhere

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