Isoquinoline-4-carbaldehyde

C₁₀H₇NOCAS 22960-16-3157.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₇NO
Molar mass: 157.17 g/mol
Exact mass: 157.0528 Da
logP: 2.05Crippen estimate
Polar surface area: 30.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

22960-16-3

SMILES

C1=CC=C2C(=C1)C=NC=C2C=O

InChIKey

RNQQJLYJLDQGGL-UHFFFAOYSA-N

InChI

InChI=1S/C10H7NO/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-7H

Weigh it out

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

Work with Isoquinoline-4-carbaldehyde

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

Isoquinoline-5-carboxaldehyde80278-67-763 % similar 1-Naphthalenecarboxaldehyde66-77-359 % similar 9-Phenanthrenecarboxaldehyde4707-71-550 % similar 2,3-Naphthalenedicarboxaldehyde7149-49-748 % similar 4-Bromoisoquinoline1532-97-447 % similar 4-Isoquinolinamine23687-25-447 % similar 4-Fluoroisoquinoline394-67-247 % similar 1-Bromo-2-naphthalenecarboxaldehyde3378-82-346 % similar

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

Same formula

3-Quinolinecarboxaldehyde13669-42-6 Quinoline-5-carboxaldehyde22934-41-4 8-Quinolinecarboxaldehyde38707-70-9 6-Quinolinecarbaldehyde4113-04-6 4-Quinolinecarboxaldehyde4363-93-3 Quinoline-7-carbaldehyde49573-30-0 1-Benzofuran-3-ylacetonitrile52407-43-9 2-Quinolinecarboxaldehyde5470-96-2

Elsewhere

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