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Molecule
5-Methyl-6,7-Dihydro-5H-Cyclopentapyrazine
CAS: 23747-48-0 · C8H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23747-48-0
- Molecular Formula
- C8H10N2
- Molecular Mass
- 134.18 g/mol
Identifiers
CAS Registry Number
23747-48-0
SMILES
CC1CCc2nccnc21
InChI Key
YZEFQPIMXZVPKP-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3
Names and Synonyms
- 5-Methyl-6,7-Dihydro-5H-Cyclopentapyrazine Systematic Name
- 5H-Cyclopentapyrazine, 6,7-dihydro-5-methyl- Synonym
- 6,7-Dihydro-5-methyl-5H-cyclopentapyrazine Synonym
- 5-Methyl-6,7-dihydro-5H-cyclopentapyrazine Synonym
- 5-Methyl-6,7-dihydro-5H-cyclopentylpyrazine Synonym
- 5-Methyl-6,7-dihydro-5H-cyclopenta(b)pyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.18 g/mol | CAS Common Chemistry |
| 134.182 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C2C1CCC2C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YZEFQPIMXZVPKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C | CAS Common Chemistry |
| Name | 5-Methyl-6,7-dihydro-5H-cyclopentapyrazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.5263 | RDKit |
| Molar Refractivity | 38.76800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 134.08439832 g/mol | RDKit |
| Boiling Point | 66 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
External Resources
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MW = 134.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2.
