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Molecule
1-Allylimidazole
CAS: 31410-01-2 · C6H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31410-01-2
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
31410-01-2
SMILES
C=CCn1ccnc1
InChI Key
XLXCHZCQTCBUOX-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2
Names and Synonyms
- 1-Allylimidazole Synonym
- 1H-Imidazole, 1-(2-propen-1-yl)- Synonym
- Imidazole, 1-allyl- Synonym
- 1H-Imidazole, 1-(2-propenyl)- Synonym
- 1-(2-Propen-1-yl)-1H-imidazole Synonym
- N-Allylimidazole Synonym
- 1-Allylimidazole Synonym
- 1-(Prop-2-enyl)-1H-imidazole Synonym
- 1-Allyl-1H-imidazole Synonym
- 1-Prop-2-enylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.14399999999998 g/mol | RDKit | |
| 108.144 g/mol | RDKit | |
| 109.152 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CN(C1)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XLXCHZCQTCBUOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Allylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.0691 | RDKit |
| Molar Refractivity | 32.42399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 108.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 108.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
