Back to Search
Molecule
1H-Imidazole-5-Carbonitrile
CAS: 57090-88-7 · C4H3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57090-88-7
- Molecular Formula
- C4H3N3
- Molecular Mass
- 93.09 g/mol
Identifiers
CAS Registry Number
57090-88-7
SMILES
N#Cc1c[nH]cn1
InChI Key
NWVGXXPWOYZODV-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7)
Names and Synonyms
- 1H-Imidazole-5-Carbonitrile Synonym
- 1H-Imidazole-5-carbonitrile Synonym
- 1H-Imidazole-4-carbonitrile Synonym
- 4-Cyanoimidazole Synonym
- 4-Imidazolecarbonitrile Synonym
- 4-Cyano-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 93.09 g/mol | CAS Common Chemistry |
| 93.08899999999998 g/mol | RDKit | |
| 93.089 g/mol | RDKit | |
| 94.097 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=NWVGXXPWOYZODV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143.5-144.5 °C | CAS Common Chemistry |
| Name | 1H-Imidazole-5-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.47 Ų | RDKit |
| LogP | 0.28137999999999996 | RDKit |
| 0.2814 | RDKit | |
| Molar Refractivity | 23.302699999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 93.03269709599999 g/mol | RDKit |
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
Convert
Quick conversion
MW = 93.09 g/mol. Edit any field — others recompute live.
