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Molecule
Imidazo[1,2-A]Pyrazine
CAS: 274-79-3 · C6H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 274-79-3
- Molecular Formula
- C6H5N3
- Molecular Mass
- 119.13 g/mol
Identifiers
CAS Registry Number
274-79-3
SMILES
c1cn2ccnc2cn1
InChI Key
MBVAHHOKMIRXLP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H
Names and Synonyms
- Imidazo[1,2-A]Pyrazine Systematic Name
- Imidazo[1,2-a]pyrazine Synonym
- 1,7-Diazaindolizine Synonym
- 1,3a,6-Triazaindene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.13 g/mol | CAS Common Chemistry |
| 119.127 g/mol | RDKit | |
| 120.135 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CN2C=CN=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=MBVAHHOKMIRXLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C @ Solvent: Benzene, Hexane | CAS Common Chemistry |
| Name | Imidazo[1,2-a]pyrazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 |
| LogP | 0.7292999999999998 | RDKit |
| 0.7293 | RDKit | |
| Molar Refractivity | 32.987 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.04834715999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 119.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3.
