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1,5-Isoquinolinediol
CAS: 5154-02-9 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5154-02-9
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
1,5-Isoquinolinediol
1(2H)-Isoquinolinone, 5-hydroxy-
1,5-Isoquinolinediol
5-Hydroxy-1(2H)-isoquinolinone
1,5-Dihydroxyisoquinoline
NSC 65585
1,5-IQD
Identifiers:
SMILES:
Oc1cccc2c(O)nccc12
InChI:
InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)
Key Properties
Melting Point
282 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CC=2C(O)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LFUJIPVWTMGYDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282 °C | CAS Common Chemistry |
| Name | 1,5-Isoquinolinediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| LogP | 1.6459999999999997 | RDKit |
| Molar Refractivity | 45.07260000000002 | RDKit |
