chempirical

3,4-Dimethoxybenzeneacetonitrile

C10H11NO2CAS 93-17-4177.20 g/mol

Open in Covalent MOL file
ONO
EtherNitrile

Properties

Molecular formula
C10H11NO2
Molar mass
177.20 g/mol
Exact mass
177.0790 Da
Melting point
64–65 °C
Boiling point
171–178 °C (at 10 Torr)
logP
1.77Crippen estimate
Polar surface area
42.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
93-17-4
SMILES
COc1ccc(CC#N)cc1OC
InChIKey
ASLSUMISAQDOOB-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3

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Names and synonyms

9 names
  • Benzeneacetonitrile, 3,4-dimethoxy-
  • Acetonitrile, (3,4-dimethoxyphenyl)-
  • (3,4-Dimethoxyphenyl)acetonitrile
  • Homoveratronitrile
  • 3,4-Dimethoxybenzyl cyanide
  • Veratryl cyanide
  • 2-(3,4-Dimethoxyphenyl)acetonitrile
  • NSC 6324
  • 3,4-Methyleneoxyphenyl acetonitrile

Work with 3,4-Dimethoxybenzeneacetonitrile

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

(4-Hydroxy-3-methoxyphenyl)acetonitrile4468-59-171 % similar (3,4,5-Trimethoxyphenyl)acetonitrile13338-63-166 % similar 4-Hydroxy-3,5-dimethoxybenzeneacetonitrile42973-55-762 % similar 1,3-Benzodioxole-5-acetonitrile4439-02-561 % similar 3,4-Diethoxybenzeneacetonitrile27472-21-560 % similar 2-Methoxybenzeneacetonitrile7035-03-258 % similar (3-Methoxyphenyl)acetonitrile19924-43-757 % similar Veratrylamine5763-61-155 % 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 3,5-Dimethoxyphenylacetonitrile13388-75-5 1,3-Dihydro-4-(2-hydroxyethyl)-2H-indol-2-one139122-19-3 5,6-Dimethoxyindole14430-23-0 N-(4-Acetylphenyl)acetamide2719-21-3 3-Ethoxy-4-methoxybenzonitrile60758-86-3

Elsewhere

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