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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 Weight:
124.103 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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 124.103 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.038510748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 80.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.016959999999999975 | RDKit |
| molecular_mass | 124.10 g/mol | Legacy Database |
| cas-boiling-point | 157 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | N#CCN(N=O)CC#N None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N4O/c5-1-3-8(7-9)4-2-6/h3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KQKDJPIPZMNIDQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 38-38.5 °C None | Legacy Database |
| cas-name | 2,2′-(Nitrosoimino)bis[acetonitrile] None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.593999999999998 | RDKit |
