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Molecule
2(1H)-Quinolinone, 4-Hydroxy-, Sodium Salt (1:1)
CAS: 4510-76-3 · C9H7NNaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4510-76-3
- Molecular Formula
- C9H7NNaO2
- Molecular Mass
- 184.15 g/mol
Identifiers
CAS Registry Number
4510-76-3
SMILES
Oc1cc(O)c2ccccc2n1.[Na]
InChI Key
RGNUXAOWDXDIFX-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2.Na/c11-8-5-9(12)10-7-4-2-1-3-6(7)8;/h1-5H,(H2,10,11,12);
Names and Synonyms
- 2(1H)-Quinolinone, 4-Hydroxy-, Sodium Salt (1:1) Systematic Name
- 2(1H)-Quinolinone, 4-hydroxy-, sodium salt (1:1) Synonym
- Carbostyril, 4-hydroxy-, monosodium salt Synonym
- 2(1H)-Quinolinone, 4-hydroxy-, monosodium salt Synonym
- Sodium, [(1,2-dihydro-2-oxo-4-quinolyl)oxy]- Synonym
- 2,4-Quinolinediol monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.15 g/mol | CAS Common Chemistry |
| 184.14999999999998 g/mol | RDKit | |
| 185.158 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=C(O)C=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2.Na/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=RGNUXAOWDXDIFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2(1H)-Quinolinone, 4-hydroxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.2651999999999992 | RDKit |
| 1.2652 | RDKit | |
| Molar Refractivity | 50.82660000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.037447744 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.
External Resources
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MW = 184.15 g/mol. Edit any field — others recompute live.
