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Molecule
2,2′-(Nitrosoimino)Bis[Acetonitrile]
CAS: 16339-18-7 · C4H4N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16339-18-7
- Molecular Formula
- C4H4N4O
- Molecular Mass
- 124.10 g/mol
Identifiers
CAS Registry Number
16339-18-7
SMILES
N#CCN(CC#N)N=O
InChI Key
KQKDJPIPZMNIDQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N4O/c5-1-3-8(7-9)4-2-6/h3-4H2
Names and Synonyms
- 2,2′-(Nitrosoimino)Bis[Acetonitrile] Synonym
- Acetonitrile, 2,2′-(nitrosoimino)bis- Synonym
- Acetonitrile, nitrosiminodi- Synonym
- 2,2′-(Nitrosoimino)bis[acetonitrile] Synonym
- N-Nitrosodi(cyanomethyl)amine Synonym
- 2-[(Cyanomethyl)(nitroso)amino]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.10 g/mol | CAS Common Chemistry |
| 124.103 g/mol | RDKit | |
| 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 |
| 0.017 | RDKit | |
| Molar Refractivity | 28.593999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 124.038510748 g/mol | RDKit |
| Boiling Point | 157 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 124.10 g/mol. Edit any field — others recompute live.
