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

C₁₁H₁₁NO₂CAS 35202-54-1189.21 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled25% of notifiers
H302 Harmful if swallowed75% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled25% of notifiers
H412 Harmful to aquatic life with long lasting effects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

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

Weigh it out

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

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-Bromo-4,5-dimethoxyphenylacetonitrile51655-39-141 % similar 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile20850-49-140 % similar 3,4-Dimethoxybenzonitrile2024-83-137 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethoxy-1H-indole-3-carbaldehyde169789-47-3 β-Indolylacetic acid methyl ester1912-33-0 2-Methyl-1H-indole-3-acetic acid1912-43-2 5-Methyl-3-indoleacetic acid1912-47-6 1-Methyl-3-indoleacetic acid1912-48-7 1,2-Dimethyl-1H-indole-3-carboxylic acid20357-15-7 5-Methylindole-3-carboxylic acid methyl ester227960-12-5 Isopropylphthalimide304-17-6

Elsewhere

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