chempirical

4-Methoxybenzoylacetonitrile

C10H9NO2CAS 3672-47-7175.19 g/mol

Open in Covalent MOL file
OON
EtherKetoneNitrile

Properties

Molecular formula
C10H9NO2
Molar mass
175.19 g/mol
Exact mass
175.0633 Da
logP
1.79Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
3672-47-7
SMILES
COC1=CC=C(C=C1)C(=O)CC#N
InChIKey
IKEPUFCALLUUBC-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3

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

Work with 4-Methoxybenzoylacetonitrile

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-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-768 % similar 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile122454-46-062 % similar Benzoylacetonitrile614-16-461 % similar 1-(4-Methoxyphenyl)-1-propanone121-97-160 % similar 1,2-Bis(4-methoxyphenyl)ethanone120-44-558 % similar 2-Chloro-1-(4-methoxyphenyl)ethanone2196-99-858 % similar 4-Methoxyphenacyl bromide2632-13-558 % similar 2-Amino-4'-methoxyacetophenone40513-43-758 % similar

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

Same formula

Methyl indole-5-carboxylate1011-65-0 5-Methylindole-2-carboxylic acid10241-97-1 Methyl 4-cyano-2-methylbenzoate103261-67-2 5-Methoxyindole-3-carboxaldehyde10601-19-1 Methyl 1H-indole-2-carboxylate1202-04-6 1-Methyl-1H-indole-2-carboxylic acid16136-58-6 2,3,4,5-Tetrahydro-1H-1-benzazepine-2,5-dione16511-38-9 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9

Elsewhere

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