Back to Search
2,2′-(Nitrosoimino)Bis[Acetonitrile]
CAS: 16339-18-7 | C4H4N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16339-18-7
Molecular Formula:
C4H4N4O
Molecular Mass:
124.10 g/mol
Names and Synonyms:
2,2′-(Nitrosoimino)Bis[Acetonitrile]
Acetonitrile, 2,2′-(nitrosoimino)bis-
Acetonitrile, nitrosiminodi-
2,2′-(Nitrosoimino)bis[acetonitrile]
N-Nitrosodi(cyanomethyl)amine
2-[(Cyanomethyl)(nitroso)amino]acetonitrile
Identifiers:
SMILES:
N#CCN(CC#N)N=O
InChI:
InChI=1S/C4H4N4O/c5-1-3-8(7-9)4-2-6/h3-4H2
Key Properties
Boiling Point
157 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
38-38.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.10 g/mol | CAS Common Chemistry |
| 124.103 g/mol | RDKit | |
| 124.038510748 g/mol | RDKit | |
| Boiling Point | 157 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCN(N=O)CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N4O/c5-1-3-8(7-9)4-2-6/h3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQKDJPIPZMNIDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-38.5 °C | CAS Common Chemistry |
| Name | 2,2′-(Nitrosoimino)bis[acetonitrile] | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.25 Ų | RDKit |
| LogP | 0.016959999999999975 | RDKit |
| Molar Refractivity | 28.593999999999998 | RDKit |
