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Molecule
9,10-Difluoro-2,3-Dihydro-3-Methyl-7-Oxo-7H-Pyrido[1,2,3-De]-1,4-Benzoxazine-6-Carboxylic Acid
CAS: 82419-35-0 · C13H9F2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82419-35-0
- Molecular Formula
- C13H9F2NO4
- Molecular Mass
- 281.21 g/mol
Identifiers
CAS Registry Number
82419-35-0
SMILES
CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI Key
NVKWWNNJFKZNJO-UHFFFAOYSA-N
InChI
InChI=1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)
Names and Synonyms
- 9,10-Difluoro-2,3-Dihydro-3-Methyl-7-Oxo-7H-Pyrido[1,2,3-De]-1,4-Benzoxazine-6-Carboxylic Acid Synonym
- 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo- Synonym
- 9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid Synonym
- 9,10-Difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid Synonym
- 9,10-Difluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.21 g/mol | CAS Common Chemistry |
| 281.214 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN2C3=C(OCC2C)C(F)=C(F)C=C3C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=NVKWWNNJFKZNJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 309-311 °C @ Solvent: Chloroform, Ethanol | CAS Common Chemistry |
| Name | 9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.53 Ų | RDKit |
| LogP | 1.9313 | RDKit |
| Molar Refractivity | 65.28930000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 281.04996420800006 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 |
|---|
200 ppm
180
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20
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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 = 281.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9F2NO4.
