3(2H)-Isoquinolinone

C9H7NOCAS 7651-81-2145.16 g/mol

Open in Covalent MOL file
HON
Phenol

Properties

Molecular formula
C9H7NO
Molar mass
145.16 g/mol
Exact mass
145.0528 Da
Melting point
195–196 °C
logP
1.94Crippen estimate
Polar surface area
33.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
7651-81-2
SMILES
Oc1cc2ccccc2cn1
InChIKey
GYPOFOQUZZUVQL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)

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Names and synonyms

4 names
  • 3-Isoquinolinol
  • 3(2H)-Isoquinolone
  • 3-Hydroxyisoquinoline
  • 2,3-Dihydroisoquinolin-3-one

Work with 3(2H)-Isoquinolinone

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-Chloroisoquinoline19493-45-952 % similar 3-Methylisoquinoline1125-80-050 % similar Isoquinolin-3-amine25475-67-650 % similar 3-Bromoisoquinoline34784-02-650 % similar 3-Isoquinolinecarbonitrile26947-41-147 % similar Isoquinoline-3-carboxylic acid6624-49-345 % similar 2,3-Dihydroxynaphthalene92-44-444 % similar 3-Hydroxyquinoline580-18-742 % 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′-Cyanoacetophenone1443-80-7 8-Hydroxyquinoline148-24-3 Isoquinolin-N-oxide1532-72-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook