chempirical

Isoquinoline N-oxide

C9H7NOCAS 1532-72-5145.16 g/mol

Open in Covalent MOL file
O−N+

Properties

Molecular formula
C9H7NO
Molar mass
145.16 g/mol
Exact mass
145.0528 Da
Melting point
103–105 °C
Boiling point
179 °C (at 3 Torr)
logP
1.47Crippen estimate
Polar surface area
26.9 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
1532-72-5
SMILES
[O-][n+]1ccc2ccccc2c1
InChIKey
RZIAABRFQASVSW-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H

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

Names and synonyms

4 names
  • Isoquinoline, 2-oxide
  • Isoquinoline oxide
  • NSC 153684
  • 2-Oxidoisoquinolin-2-ium

Work with Isoquinoline N-oxide

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

4-Phenylpyridine 1-oxide1131-61-946 % similar 3-Cyanopyridine 1-oxide14906-64-042 % similar 3-Methylpyridine N-oxide1003-73-241 % similar 3-Bromopyridine oxide2402-97-341 % similar 3-Hydroxypyridine N-oxide6602-28-441 % similar 4-Cyanopyridine N-oxide14906-59-338 % similar 4-Chloropyridine N-oxide1121-76-237 % similar Nicotinamide N-oxide1986-81-834 % similar

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

Same formula

Indole-4-carboxaldehyde1074-86-8 Indole-7-carboxaldehyde1074-88-0 Indole-5-carboxaldehyde1196-69-6 Indole-6-carboxaldehyde1196-70-9 Quinolinol1321-40-0 4-Acetylbenzonitrile1443-80-7 8-Hydroxyquinoline148-24-3 Quinoline N-oxide1613-37-2

Elsewhere

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