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Molecule
Propanenitrile, 2,2′-[1,2-Ethanediylidenebis(Oxidonitrilo)]Bis[2-Methyl-
CAS: 257869-89-9 · C10H14N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 257869-89-9
- Molecular Formula
- C10H14N4O2
- Molecular Mass
- 222.25 g/mol
Identifiers
CAS Registry Number
257869-89-9
SMILES
CC(C)(C#N)N([O-])C=C[N+](=O)C(C)(C)C#N
InChI Key
NHBJWTRJPFBPNA-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N4O2/c1-9(2,7-11)13(15)5-6-14(16)10(3,4)8-12/h5-6H,1-4H3
Names and Synonyms
- Propanenitrile, 2,2′-[1,2-Ethanediylidenebis(Oxidonitrilo)]Bis[2-Methyl- Systematic Name
- Propanenitrile, 2,2′-[1,2-ethanediylidenebis(oxidonitrilo)]bis[2-methyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.25 g/mol | CAS Common Chemistry |
| 222.24799999999996 g/mol | RDKit | |
| 222.248 g/mol | RDKit | |
| Canonical SMILES | N#CC(N(=O)=CC=N(=O)C(C#N)(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N4O2/c1-9(2,7-11)13(15)5-6-14(16)10(3,4)8-12/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHBJWTRJPFBPNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanenitrile, 2,2′-[1,2-ethanediylidenebis(oxidonitrilo)]bis[2-methyl- | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.96000000000001 Ų | RDKit |
| 93.96 Ų | RDKit | |
| LogP | 1.64066 | RDKit |
| 1.6407 | RDKit | |
| Molar Refractivity | 57.357400000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 222.111675688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 222.25 g/mol. Edit any field — others recompute live.
