chempirical

Methyl 4-cyano-2-methylbenzoate

C10H9NO2CAS 103261-67-2175.19 g/mol

Open in Covalent MOL file
NOO
EsterNitrile

Properties

Molecular formula
C10H9NO2
Molar mass
175.19 g/mol
Exact mass
175.0633 Da
logP
1.65Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
103261-67-2
SMILES
CC1=C(C=CC(=C1)C#N)C(=O)OC
InChIKey
PDQNYPAJSAVURS-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-7-5-8(6-11)3-4-9(7)10(12)13-2/h3-5H,1-2H3

Weigh it out

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

Work with Methyl 4-cyano-2-methylbenzoate

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

Methyl 4-cyanobenzoate1129-35-758 % similar Methyl 2-methylbenzoate89-71-457 % similar Methyl m-cyanobenzoate13531-48-156 % similar Methyl o-cyanobenzoate6587-24-253 % similar Methyl 4-((hydroxyimino)methyl)-2-methylbenzoate1261169-50-950 % similar 3,4-Dimethylbenzonitrile22884-95-350 % similar 5-Cyanophthalide82104-74-349 % similar Dimethyl phthalate131-11-347 % 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 5-Methoxyindole-3-carboxaldehyde10601-19-1 Methyl 1H-indole-2-carboxylate1202-04-6 1-Methyl-1H-indole-2-carboxylic acid16136-58-6 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9 4-Methyl-1H-indole-2-carboxylic acid18474-57-2 7-Methyl-1H-indole-2-carboxylic acid18474-60-7

Elsewhere

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