chempirical

5-Chloroisoquinoline

C9H6ClNCAS 5430-45-5163.60 g/mol

Open in Covalent MOL file
NCl
Aryl halide

Properties

Molecular formula
C9H6ClN
Molar mass
163.60 g/mol
Exact mass
163.0189 Da
logP
2.89Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5430-45-5
SMILES
C1=CC2=C(C=CN=C2)C(=C1)Cl
InChIKey
PJHSMEMFNSINJE-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H

Weigh it out

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

Work with 5-Chloroisoquinoline

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

5-Bromoisoquinoline34784-04-859 % similar 5-Aminoisoquinoline1125-60-657 % similar 5-Hydroxyisoquinoline2439-04-557 % similar 5-Isoquinolinesulfonyl chloride84468-15-556 % similar 1-Chloronaphthalene90-13-154 % similar Isoquinoline-5-boronic acid371766-08-452 % similar Isoquinoline-5-carboxaldehyde80278-67-752 % similar Isoquinoline119-65-348 % similar

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

Same formula

1-Chloroisoquinoline19493-44-8 3-Chloroisoquinoline19493-45-9 8-Chloroisoquinoline34784-07-1 8-Chloroquinoline611-33-6 4-Chloroquinoline611-35-8 6-Chloroquinoline612-57-7 3-Chloroquinoline612-59-9 7-Chloroquinoline612-61-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook