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Molecule
3-Ethynylimidazo[1,2-B]Pyridazine
CAS: 943320-61-4 · C8H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 943320-61-4
- Molecular Formula
- C8H5N3
- Molecular Mass
- 143.15 g/mol
Identifiers
CAS Registry Number
943320-61-4
SMILES
C#Cc1cnc2cccnn12
InChI Key
VYOHSFQVMLAURO-UHFFFAOYSA-N
InChI
InChI=1S/C8H5N3/c1-2-7-6-9-8-4-3-5-10-11(7)8/h1,3-6H
Names and Synonyms
- 3-Ethynylimidazo[1,2-B]Pyridazine Systematic Name
- Imidazo[1,2-b]pyridazine, 3-ethynyl- Synonym
- 3-Ethynylimidazo[1,2-b]pyridazine Synonym
- 3-Ethynylimidazolo[1,2-b]pyridazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.15 g/mol | CAS Common Chemistry |
| 143.14899999999997 g/mol | RDKit | |
| 143.149 g/mol | RDKit | |
| Canonical SMILES | C#CC1=CN=C2C=CC=NN12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5N3/c1-2-7-6-9-8-4-3-5-10-11(7)8/h1,3-6H | CAS Common Chemistry |
| InChI Key | InChIKey=VYOHSFQVMLAURO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethynylimidazo[1,2-b]pyridazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.19 Ų | RDKit |
| 27.73 Ų | chempirical lib | |
| LogP | 0.7105999999999999 | RDKit |
| 0.7106 | RDKit | |
| Molar Refractivity | 40.92200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 143.04834716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 143.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5N3.
