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Molecule
Cinoxacin
CAS: 28657-80-9 · C12H10N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28657-80-9
- Molecular Formula
- C12H10N2O5
- Molecular Mass
- 262.22 g/mol
Identifiers
CAS Registry Number
28657-80-9
SMILES
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChI Key
VDUWPHTZYNWKRN-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)
Names and Synonyms
- Cinoxacin Common Name
- [1,3]Dioxolo[4,5-g]cinnoline-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo- Synonym
- 1-Ethyl-1,4-dihydro-4-oxo[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid Synonym
- Compound 64716 Synonym
- Cinoxacin Synonym
- Cinobac Synonym
- 1-Ethyl-3-carboxy-6,7-methylenedioxy-4-cinnolone Synonym
- Uronorm Synonym
- Noxigram Synonym
- NSC 304467 Synonym
- Cinobactin Synonym
- 1-Ethyl-4-oxo-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid Synonym
- 1-Ethyl-4-oxo-1,4-dihydro-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.22 g/mol | CAS Common Chemistry |
| 262.22099999999995 g/mol | RDKit | |
| 262.221 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NN(C2=CC=3OCOC3C=C2C1=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261 °C (decomp) | CAS Common Chemistry |
| Name | Cinoxacin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| 97.19 Ų | chempirical lib | |
| LogP | 0.8432999999999997 | RDKit |
| 0.8433 | RDKit | |
| Molar Refractivity | 64.75930000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 262.05897142000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 262.22 g/mol. Edit any field — others recompute live.
