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Molecule
Nalidixic Acid
CAS: 389-08-2 · C12H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 389-08-2
- Molecular Formula
- C12H12N2O3
- Molecular Mass
- 232.24 g/mol
Identifiers
CAS Registry Number
389-08-2
SMILES
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
InChI Key
MHWLWQUZZRMNGJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
Names and Synonyms
- Nalidixic Acid Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-7-methyl-4-oxo- Synonym
- 1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid Synonym
- Win 18320 Synonym
- 3-Carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one Synonym
- 1,4-Dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid Synonym
- 1-Ethyl-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid Synonym
- 1-Ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid Synonym
- Nalidic acid Synonym
- Nalidixic acid Synonym
- Nalidixin Synonym
- Urisal Synonym
- Wintomylon Synonym
- NegGram Synonym
- Nogram Synonym
- Nevigramon Synonym
- Nalidixan Synonym
- Nalidixinic acid Synonym
- Nalix Synonym
- Nalurin Synonym
- Naxuril Synonym
- Nacid Synonym
- Nelidix Synonym
- Specifin Synonym
- Nalidicron Synonym
- Betaxina Synonym
- Nalitucsan Synonym
- Uriclar Synonym
- Nicelate Synonym
- Innoxalomn Synonym
- Eucistin Synonym
- Poleon Synonym
- NSC 82174 Synonym
- Uralgin Synonym
- Uroneg Synonym
- Urodixin Synonym
- Dixiben Synonym
- Uriben Synonym
- Cybis Synonym
- Narigix Synonym
- Uropan Synonym
- Uroman Synonym
- Nalidram Synonym
- 1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.24 g/mol | CAS Common Chemistry |
| 232.23899999999998 g/mol | RDKit | |
| 232.239 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(=CC=C2C1=O)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | Nalidixic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| 78.73 Ų | chempirical lib | |
| LogP | 1.4230200000000002 | RDKit |
| 1.423 | RDKit | |
| Molar Refractivity | 63.37330000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 232.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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 = 232.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O3.
