3,5-Dimethoxyphenylacetonitrile

C10H11NO2CAS 13388-75-5177.20 g/mol

Open in Covalent MOL file
ONO
EtherNitrile

Properties

Molecular formula
C10H11NO2
Molar mass
177.20 g/mol
Exact mass
177.0790 Da
logP
1.77Crippen estimate
Polar surface area
42.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
13388-75-5
SMILES
COC1=CC(=CC(=C1)CC#N)OC
InChIKey
UUNRWZQWCNTSCV-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3H2,1-2H3

Weigh it out

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Work with 3,5-Dimethoxyphenylacetonitrile

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-Methoxyphenyl)acetonitrile19924-43-768 % similar (4-Methoxyphenyl)acetonitrile104-47-266 % similar 3,4,5-Trimethoxyphenylacetonitrile13338-63-161 % similar 4-Hydroxy-3,5-dimethoxybenzeneacetonitrile42973-55-758 % similar 3,5-Dimethoxybenzyl chloride6652-32-055 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-455 % similar (3-Cyanomethyl-5-methylphenyl)acetonitrile120511-74-252 % similar 3,5-Dimethylbenzeneacetonitrile39101-54-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Acetoacetanilide102-01-2 (R)-4-Benzyl-2-oxazolidinone102029-44-7 (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-9 1,3-Dihydro-4-(2-hydroxyethyl)-2H-indol-2-one139122-19-3 5,6-Dimethoxyindole14430-23-0 (4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone16251-45-9 2,5-Dimethoxyphenylacetonitrile18086-24-3 7-Methoxy-3,4-dihydro-2H-isoquinolin-1-one22246-04-4

Elsewhere

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