chempirical

3-Chloroisoquinoline

C9H6ClNCAS 19493-45-9163.60 g/mol

Open in Covalent MOL file
ClN
Aryl halide

Properties

Molecular formula
C9H6ClN
Molar mass
163.60 g/mol
Exact mass
163.0189 Da
Melting point
45–46 °C
logP
2.89Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
19493-45-9
SMILES
Clc1cc2ccccc2cn1
InChIKey
CPCMFADZMOYDSZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)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, 3-chloro-

Work with 3-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

3-Methylisoquinoline1125-80-052 % similar 3(2H)-Isoquinolinone7651-81-252 % similar 5-Chloro-1H-pyrrolo[2,3-C]pyridine131084-55-450 % similar 6-Chloro-1H-pyrazolo(4,3-c)pyridine1206979-33-047 % similar 1,3-Dichloroisoquinoline7742-73-647 % similar 2,4,5-Trichloropyridine55934-01-546 % similar Phthalazine253-52-143 % similar Anthracene120-12-743 % similar

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

Same formula

8-Chloroquinoline611-33-6 4-Chloroquinoline611-35-8 6-Chloroquinoline612-57-7 7-Chloroquinoline612-61-3 2-Chloroquinoline612-62-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook