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Molecule
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
Identifiers
CAS Registry Number
93107-30-3
SMILES
O=C(O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O
InChI Key
KNEXGVPHPGXAGF-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-Cyclopropyl-6,7-Difluoro-1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acid Synonym
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo- Synonym
- 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid Synonym
- X 3 Synonym
- 1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid Synonym
- 1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinolin-3-carboxylic acid Synonym
- 1-Cyclopropyl-1,4-dihydro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid Synonym
- 1-Cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.21 g/mol | CAS Common Chemistry |
| 265.215 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 |
| 2 | 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 265.05504958800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 265.21 g/mol. Edit any field — others recompute live.
