1-Isoquinolinecarbonitrile

C₁₀H₆N₂CAS 1198-30-7154.17 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₁₀H₆N₂
Molar mass: 154.17 g/mol
Exact mass: 154.0531 Da
Melting point: 89–89.5 °C
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 skin91.3% of notifiers
H315 Causes skin irritation95.7% of notifiers
H319 Causes serious eye irritation95.7% of notifiers
H332 Harmful if inhaled91.3% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 46 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

1198-30-7

SMILES

N#Cc1nccc2ccccc12

InChIKey

HJHXYSBRTVFEDD-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Isoquinaldonitrile
1-Cyanoisoquinoline
NSC 203335

Work with 1-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

2,3-Dicyanopyrazine13481-25-950 % similar 1(2H)-Isoquinolinone491-30-550 % similar 1-Bromoisoquinoline1532-71-448 % similar Pyridine-2,3-dicarbonitrile17132-78-448 % similar 1-Methylisoquinoline1721-93-348 % similar 1-Chloroisoquinoline19493-44-848 % similar Phenylisoquinoline3297-72-148 % similar 3-Bromopyridine-2-carbonitrile55758-02-647 % similar

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

Same formula

2-Quinolinecarbonitrile1436-43-7 3-Isoquinolinecarbonitrile26947-41-1 Benzylidenemalononitrile2700-22-3 3-Quinolinecarbonitrile34846-64-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook