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Molecule
1,5-Isoquinolinediol
CAS: 5154-02-9 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5154-02-9
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
5154-02-9
SMILES
Oc1cccc2c(O)nccc12
InChI Key
LFUJIPVWTMGYDG-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)
Names and Synonyms
- 1,5-Isoquinolinediol Systematic Name
- 1(2H)-Isoquinolinone, 5-hydroxy- Synonym
- 1,5-Isoquinolinediol Synonym
- 5-Hydroxy-1(2H)-isoquinolinone Synonym
- 1,5-Dihydroxyisoquinoline Synonym
- NSC 65585 Synonym
- 1,5-IQD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 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 |
| 52.82 Ų | chempirical lib | |
| LogP | 1.6459999999999997 | RDKit |
| 1.646 | RDKit | |
| Molar Refractivity | 45.07260000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
