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Molecule
7-Chloro-1-Cyclopropyl-6-Fluoro-1,4-Dihydro-4-Oxo-1,8-Naphthyridine-3-Carboxylic Acid
CAS: 100361-18-0 · C12H8ClFN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100361-18-0
- Molecular Formula
- C12H8ClFN2O3
- Molecular Mass
- 282.66 g/mol
Identifiers
CAS Registry Number
100361-18-0
SMILES
O=C(O)c1cn(C2CC2)c2nc(Cl)c(F)cc2c1=O
InChI Key
OXNZWNNMJBOZQO-UHFFFAOYSA-N
InChI
InChI=1S/C12H8ClFN2O3/c13-10-8(14)3-6-9(17)7(12(18)19)4-16(5-1-2-5)11(6)15-10/h3-5H,1-2H2,(H,18,19)
Names and Synonyms
- 7-Chloro-1-Cyclopropyl-6-Fluoro-1,4-Dihydro-4-Oxo-1,8-Naphthyridine-3-Carboxylic Acid Systematic Name
- 1,8-Naphthyridine-3-carboxylic acid, 7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- Synonym
- 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid Synonym
- 3-Carboxy-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro[1,8]naphthyridine Synonym
- 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid Synonym
- 1-Cyclopropyl-6-fluoro-7-chloro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.66 g/mol | CAS Common Chemistry |
| 282.658 g/mol | RDKit | |
| 282.655 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(Cl)=C(F)C=C2C1=O)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8ClFN2O3/c13-10-8(14)3-6-9(17)7(12(18)19)4-16(5-1-2-5)11(6)15-10/h3-5H,1-2H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=OXNZWNNMJBOZQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-212 °C | CAS Common Chemistry |
| Name | 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| 78.73 Ų | chempirical lib | |
| LogP | 2.2221 | RDKit |
| Molar Refractivity | 66.2013 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 282.02074801599997 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
180
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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 = 282.66 g/mol. Edit any field — others recompute live.
