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Molecule
8,9-Difluoro-6,7-Dihydro-5-Methyl-1-Oxo-1H,5H-Benzo[Ij]Quinolizine-2-Carboxylic Acid
CAS: 80076-47-7 · C14H11F2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80076-47-7
- Molecular Formula
- C14H11F2NO3
- Molecular Mass
- 279.24 g/mol
Identifiers
CAS Registry Number
80076-47-7
SMILES
CC1CCc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI Key
XUROCEZEOCOWSX-UHFFFAOYSA-N
InChI
InChI=1S/C14H11F2NO3/c1-6-2-3-7-11(16)10(15)4-8-12(7)17(6)5-9(13(8)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20)
Names and Synonyms
- 8,9-Difluoro-6,7-Dihydro-5-Methyl-1-Oxo-1H,5H-Benzo[Ij]Quinolizine-2-Carboxylic Acid Synonym
- 1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 8,9-difluoro-6,7-dihydro-5-methyl-1-oxo- Synonym
- 8,9-Difluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.24 g/mol | CAS Common Chemistry |
| 279.242 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN2C=3C(=CC(F)=C(F)C3CCC2C)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H11F2NO3/c1-6-2-3-7-11(16)10(15)4-8-12(7)17(6)5-9(13(8)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=XUROCEZEOCOWSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8,9-Difluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.300000000000004 Ų | RDKit |
| 59.3 Ų | RDKit | |
| LogP | 2.4851 | RDKit |
| 2.29 | chempirical lib | |
| Molar Refractivity | 68.11530000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 279.07069965200003 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
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 = 279.24 g/mol. Edit any field — others recompute live.
