3-Isoquinolinecarbonitrile

C₁₀H₆N₂CAS 26947-41-1154.17 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₁₀H₆N₂
Molar mass: 154.17 g/mol
Exact mass: 154.0531 Da
logP: 2.11Crippen estimate
Polar surface area: 36.7 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin90.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled90.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

26947-41-1

SMILES

C1=CC=C2C=NC(=CC2=C1)C#N

InChIKey

GXXBVBVNGMCFIU-UHFFFAOYSA-N

InChI

InChI=1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H

Weigh it out

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

Work with 3-Isoquinolinecarbonitrile

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-Chloroisoquinoline19493-45-948 % similar 2,3-Dicyanonaphthalene22856-30-048 % similar 3-Methylisoquinoline1125-80-047 % similar Isoquinolin-3-amine25475-67-647 % similar 3-Bromoisoquinoline34784-02-647 % similar 3(2H)-Isoquinolinone7651-81-247 % similar 2,4-Pyridinedicarbonitrile29181-50-845 % similar 2-Cyanopyridine100-70-945 % similar

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

Same formula

1-Isoquinolinecarbonitrile1198-30-7 2-Quinolinecarbonitrile1436-43-7 Benzylidenemalononitrile2700-22-3 3-Quinolinecarbonitrile34846-64-5

Elsewhere

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