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Molecule
1-Cyclopropyl-6,7-Difluoro-1,4-Dihydro-8-Methoxy-4-Oxo-3-Quinolinecarboxylic Acid
CAS: 112811-72-0 · C14H11F2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112811-72-0
- Molecular Formula
- C14H11F2NO4
- Molecular Mass
- 295.24 g/mol
Identifiers
CAS Registry Number
112811-72-0
SMILES
COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChI Key
WQJZXSSAMGZVTM-UHFFFAOYSA-N
InChI
InChI=1S/C14H11F2NO4/c1-21-13-10(16)9(15)4-7-11(13)17(6-2-3-6)5-8(12(7)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20)
Names and Synonyms
- 1-Cyclopropyl-6,7-Difluoro-1,4-Dihydro-8-Methoxy-4-Oxo-3-Quinolinecarboxylic Acid Systematic Name
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo- Synonym
- 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid Synonym
- 1-Cyclopropyl-6,7-difluoro-8-methoxy-1,4-dihydro-4-oxoquinoline-3-carboxylic acid Synonym
- 1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinolin-3-carboxylic acid Synonym
- 1-Cyclopropyl-1,4-dihydro-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid Synonym
- 1-Cyclopropyl-6,7-difluoro-8-methoxy-4-quinolone-3-carboxylic acid Synonym
- 1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid Synonym
- 1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.24 g/mol | CAS Common Chemistry |
| 295.2410000000001 g/mol | RDKit | |
| 295.241 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(OC)C(F)=C(F)C=C2C1=O)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11F2NO4/c1-21-13-10(16)9(15)4-7-11(13)17(6-2-3-6)5-8(12(7)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=WQJZXSSAMGZVTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.53 Ų | RDKit |
| LogP | 2.3214000000000006 | RDKit |
| 2.3214 | RDKit | |
| Molar Refractivity | 69.90630000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 295.065614272 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 = 295.24 g/mol. Edit any field — others recompute live.
