chempirical

3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

C11H11NO2CAS 35202-54-1189.21 g/mol

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OON
EtherNitrile

Properties

Molecular formula
C11H11NO2
Molar mass
189.21 g/mol
Exact mass
189.0790 Da
Melting point
79–81 °C
logP
1.87Crippen estimate
Polar surface area
42.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
35202-54-1
SMILES
COc1cc2c(cc1OC)C(C#N)C2
InChIKey
HJTHVTHXHHFXMJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3H2,1-2H3

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Names and synonyms

7 names
  • Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile, 3,4-dimethoxy-
  • 1-Cyano-4,5-dimethoxybenzocyclobutene
  • 4,5-Dimethoxy-1-benzocyclobutenecarbonitrile
  • 1,2-Dihydro-4,5-dimethoxybenzocyclobutene-1-carbonitrile
  • NSC 154410
  • 4,5-Dimethoxy-1-cyanobenzocyclobutane
  • 3,4-Dimethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

Work with 3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

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

(1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride866783-13-345 % similar 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile20850-49-140 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-437 % similar D-(-)-Tetrahydropapaverine hydrochloride54417-53-736 % similar Tetrahydropapaverine hydrochloride6429-04-536 % similar 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline1745-07-935 % similar 2-Amino-4,5-dimethoxybenzonitrile26961-27-335 % similar 2-Bromo-4,5-dimethoxybenzyl bromide53207-00-435 % similar

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

Same formula

β-Indolylacetic acid methyl ester1912-33-0 2-Methyl-1H-indole-3-acetic acid1912-43-2 5-Methyl-3-indoleacetic acid1912-47-6 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-7 N-Isopropylphthalimide304-17-6 4-(2-Oxo-1-pyrrolidinyl)benzaldehyde36151-45-8 Ethyl 1H-indole-2-carboxylate3770-50-1 Ethyl α-cyanophenylacetate4553-07-5

Elsewhere

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