chempirical

1-Chloroisoquinoline

C9H6ClNCAS 19493-44-8163.60 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

Identifiers

CAS number
19493-44-8
SMILES
C1=CC=C2C(=C1)C=CN=C2Cl
InChIKey
MSQCQINLJMEVNJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H

Weigh it out

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

Names and synonyms

1 names
  • Isoquinoline, 1-chloro-

Work with 1-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

1(2H)-Isoquinolinone491-30-554 % similar 5-Bromo-1-chloroisoquinoline34551-41-253 % similar 6-Bromo-1-chloro-isoquinoline205055-63-653 % similar 7-Bromo-1-chloroisoquinoline215453-51-353 % similar 1-Bromoisoquinoline1532-71-452 % similar 1-Methylisoquinoline1721-93-352 % similar Phenylisoquinoline3297-72-152 % similar 1-Isoquinolinecarbonitrile1198-30-748 % similar

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

Same formula

3-Chloroisoquinoline19493-45-9 8-Chloroisoquinoline34784-07-1 8-Chloroquinoline611-33-6 4-Chloroquinoline611-35-8 6-Chloroquinoline612-57-7 7-Chloroquinoline612-61-3 2-Chloroquinoline612-62-4

Elsewhere

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