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1-Cyclopropyl-6,7-Difluoro-1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acid
CAS: 93107-30-3 | C13H9F2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93107-30-3
Molecular Formula:
C13H9F2NO3
Molecular Mass:
265.21 g/mol
Names and Synonyms:
1-Cyclopropyl-6,7-Difluoro-1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acid
3-Quinolinecarboxylic acid, 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-
1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
X 3
1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinolin-3-carboxylic acid
1-Cyclopropyl-1,4-dihydro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
1-Cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O
InChI:
InChI=1S/C13H9F2NO3/c14-9-3-7-11(4-10(9)15)16(6-1-2-6)5-8(12(7)17)13(18)19/h3-6H,1-2H2,(H,18,19)
Key Properties
Melting Point
284-286 °C @ Solvent: Chloroform, Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.21 g/mol | CAS Common Chemistry |
| 265.215 g/mol | RDKit | |
| 265.05504958800003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC(F)=C(F)C=C2C1=O)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9F2NO3/c14-9-3-7-11(4-10(9)15)16(6-1-2-6)5-8(12(7)17)13(18)19/h3-6H,1-2H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KNEXGVPHPGXAGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 284-286 °C @ Solvent: Chloroform, Ethanol | CAS Common Chemistry |
| Name | 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.3 Ų | RDKit |
| LogP | 2.3128 | RDKit |
| Molar Refractivity | 63.3543 | RDKit |
