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Nicotinonitrile
CAS: 100-54-9 | C6H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-54-9
Molecular Formula:
C6H4N2
Molecular Weight:
104.11199999999998 g/mol
Names and Synonyms:
Nicotinonitrile
3-Pyridyl cyanide
Nicotinonitrile
NSC 17558
3-Azabenzonitrile
Nicotinic acid nitrile
3-Pyridinecarbonitrile
β-Cyanopyridine
3-Pyridinenitrile
3-Pyridylcarbonitrile
3-Cyanopyridine
Identifiers:
SMILES:
N#Cc1cccnc1
InChI:
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
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 | 104.11 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Nicotinonitrile None | Legacy Database |
| cas-boiling-point | 206.9 °C None | Legacy Database |
| cas-canonical-smile | N#CC=1C=NC=CC1 None | Legacy Database |
| cas-density | 1.1590 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H None | Legacy Database |
| cas-inchi-key | InChIKey=GZPHSAQLYPIAIN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 51 °C None | Legacy Database |
| cas-name | 3-Cyanopyridine None | Legacy Database |
| wikipedia-name | Nicotinonitrile None | Legacy Database |
| LogP | 0.9532799999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.11199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.037448128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 36.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.951999999999998 | RDKit |
