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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 Weight:
105.09999999999998 g/mol
Names and Synonyms:
2-Pyrimidinecarbonitrile
2-Pyrimidinecarbonitrile
2-Cyanopyrimidine
Identifiers:
SMILES:
N#Cc1ncccn1
InChI:
InChI=1S/C5H3N3/c6-4-5-7-2-1-3-8-5/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 105.10 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=NC=CC=N1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H3N3/c6-4-5-7-2-1-3-8-5/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=IIHQNAXFIODVDU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 24 °C None | Legacy Database |
| cas-name | 2-Pyrimidinecarbonitrile None | Legacy Database |
| LogP | 0.3482799999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.09999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.03269709599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.57 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.746999999999996 | RDKit |
