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Molecule
2,4-Dihydroxyquinoline
CAS: 86-95-3 · C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86-95-3
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
86-95-3
SMILES
Oc1cc(O)c2ccccc2n1
InChI Key
HDHQZCHIXUUSMK-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
Names and Synonyms
- 2,4-Dihydroxyquinoline Systematic Name
- 2(1H)-Quinolinone, 4-hydroxy- Synonym
- 2,4-Quinolinediol Synonym
- Carbostyril, 4-hydroxy- Synonym
- 4-Hydroxy-2(1H)-quinolinone Synonym
- 4-Hydroxycarbostyril Synonym
- 2,4-Dihydroxyquinoline Synonym
- 4-Hydroxy-1,2-dihydro-2-quinolinone Synonym
- 4-Hydroxy-2-quinolinone Synonym
- 4-Hydroxy-2-quinolone Synonym
- 4-Hydroxyquinolin-2(1H)-one Synonym
- NSC 12465 Synonym
- NSC 13962 Synonym
- 4-Hydroxy-1H-quinolin-2-one Synonym
- 4-Hydroxyquinoline-2(1H)-one Synonym
- DHQ Synonym
- 2,4-Dihydroxyquinolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 g/mol | RDKit | |
| Boiling Point | 330-336 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(O)C=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HDHQZCHIXUUSMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 355 °C | CAS Common Chemistry |
| Name | 2,4-Dihydroxyquinoline | 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 | 1.6459999999999992 | 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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200 ppm
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| 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.
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MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
