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Molecule
2-Pyrimidinecarbonitrile
CAS: 14080-23-0 · C5H3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14080-23-0
- Molecular Formula
- C5H3N3
- Molecular Mass
- 105.10 g/mol
Identifiers
CAS Registry Number
14080-23-0
SMILES
N#Cc1ncccn1
InChI Key
IIHQNAXFIODVDU-UHFFFAOYSA-N
InChI
InChI=1S/C5H3N3/c6-4-5-7-2-1-3-8-5/h1-3H
Names and Synonyms
- 2-Pyrimidinecarbonitrile Synonym
- 2-Pyrimidinecarbonitrile Synonym
- 2-Cyanopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.10 g/mol | CAS Common Chemistry |
| 105.09999999999998 g/mol | RDKit | |
| 105.1 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=CC=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3N3/c6-4-5-7-2-1-3-8-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=IIHQNAXFIODVDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | 2-Pyrimidinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.57 Ų | RDKit |
| LogP | 0.3482799999999999 | RDKit |
| 0.3483 | RDKit | |
| Molar Refractivity | 26.746999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 105.03269709599999 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 = 105.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3N3.
