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Molecule
1-Vinylimidazole
CAS: 1072-63-5 · C5H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072-63-5
- Molecular Formula
- C5H6N2
- Molecular Mass
- 94.12 g/mol
Identifiers
CAS Registry Number
1072-63-5
SMILES
C=Cn1ccnc1
InChI Key
OSSNTDFYBPYIEC-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2
Names and Synonyms
- 1-Vinylimidazole Systematic Name
- 1H-Imidazole, 1-ethenyl- Synonym
- Imidazole, 1-vinyl- Synonym
- 1-Ethenyl-1H-imidazole Synonym
- N-Vinylimidazole Synonym
- 1-Vinylimidazole Synonym
- 1-Vinyl-1H-imidazole Synonym
- 1-Ethenylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.12 g/mol | CAS Common Chemistry |
| 94.11699999999999 g/mol | RDKit | |
| 94.117 g/mol | RDKit | |
| 95.125 g/mol | chempirical lib | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0414 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Vinylimidazole | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN(C1)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OSSNTDFYBPYIEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Vinylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 0.9835999999999999 | RDKit |
| 0.9836 | RDKit | |
| Molar Refractivity | 28.61399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 94.053098192 g/mol | RDKit |
| Boiling Point | 100-113 °C @ 20 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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Quick conversion
MW = 94.12 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2.
