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Molecule
6-Chloro-3-Nitroimidazo[1,2-B]Pyridazine
CAS: 18087-76-8 · C6H3ClN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18087-76-8
- Molecular Formula
- C6H3ClN4O2
- Molecular Mass
- 198.57 g/mol
Identifiers
CAS Registry Number
18087-76-8
SMILES
O=[N+]([O-])c1cnc2ccc(Cl)nn12
InChI Key
IJEZMDPWGDWYKJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN4O2/c7-4-1-2-5-8-3-6(11(12)13)10(5)9-4/h1-3H
Names and Synonyms
- 6-Chloro-3-Nitroimidazo[1,2-B]Pyridazine Synonym
- Imidazo[1,2-b]pyridazine, 6-chloro-3-nitro- Synonym
- 6-Chloro-3-nitroimidazo[1,2-b]pyridazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.57 g/mol | CAS Common Chemistry |
| 198.569 g/mol | RDKit | |
| 198.566 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CN=C2C=CC(Cl)=NN21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN4O2/c7-4-1-2-5-8-3-6(11(12)13)10(5)9-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=IJEZMDPWGDWYKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | 6-Chloro-3-nitroimidazo[1,2-b]pyridazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.33 Ų | RDKit |
| 66.03 Ų | chempirical lib | |
| LogP | 1.2908999999999997 | RDKit |
| 1.2909 | RDKit | |
| Molar Refractivity | 44.6514 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.994453016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 = 198.57 g/mol. Edit any field — others recompute live.
