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2-Amino-5-Cyanopyridine
CAS: 4214-73-7 | C6H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4214-73-7
Molecular Formula:
C6H5N3
Molecular Weight:
119.12699999999998 g/mol
Names and Synonyms:
2-Amino-5-Cyanopyridine
5-Cyanopyridin-2-amine
5-Cyano-2-aminopyridine
6-Aminopyridine-3-carbonitrile
2-Amino-5-pyridinecarbonitrile
2-Amino-5-cyanopyridine
6-Aminonicotinonitrile
6-Amino-3-pyridinecarbonitrile
Nicotinonitrile, 6-amino-
3-Pyridinecarbonitrile, 6-amino-
Identifiers:
SMILES:
N#Cc1ccc(=N)[nH]c1
InChI:
InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.04834715999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 63.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.36585 | RDKit |
| molecular_mass | 119.13 g/mol | Legacy Database |
| cas-boiling-point | 240-250 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=CN=C(N)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=KDVBYUUGYXUXNL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 163-164 °C None | Legacy Database |
| cas-name | 2-Amino-5-cyanopyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.362400000000004 | RDKit |
