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Molecule
Isopropyl Methoxypyrazine
CAS: 25773-40-4 · C8H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25773-40-4
- Molecular Formula
- C8H12N2O
- Molecular Mass
- 152.20 g/mol
Identifiers
CAS Registry Number
25773-40-4
SMILES
COc1nccnc1C(C)C
InChI Key
NTOPKICPEQUPPH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
Names and Synonyms
- Isopropyl Methoxypyrazine Synonym
- Pyrazine, 2-methoxy-3-(1-methylethyl)- Synonym
- Pyrazine, 2-isopropyl-3-methoxy- Synonym
- 2-Methoxy-3-(1-methylethyl)pyrazine Synonym
- 2-Methoxy-3-isopropylpyrazine Synonym
- 2-Isopropyl-3-methoxypyrazine Synonym
- 3-Isopropyl-2-methoxypyrazine Synonym
- 3-Methoxy-2-isopropylpyrazine Synonym
- 2-Methoxy-3-propan-2-ylpyrazine Synonym
- 2-Methoxy-3-(propan-2-yl)pyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.20 g/mol | CAS Common Chemistry |
| 152.19699999999997 g/mol | RDKit | |
| 152.197 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopropyl_methoxypyrazine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN=C(C1OC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTOPKICPEQUPPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isopropyl-3-methoxypyrazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| 35.01 Ų | RDKit | |
| 33.95 Ų | chempirical lib | |
| LogP | 1.6086 | RDKit |
| Molar Refractivity | 42.67300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 152.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 152.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O.
