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Ethane, Isocyano-
CAS: 624-79-3 | C3H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-79-3
Molecular Formula:
C3H5N
Molecular Mass:
55.08 g/mol
Names and Synonyms:
Ethane, Isocyano-
Ethane, isocyano-
Ethyl isocyanide
Ethyl carbylamine
Ethyl isonitrile
Isocyanoethane
Identifiers:
SMILES:
[C-]#[N+]CC
InChI:
InChI=1S/C3H5N/c1-3-4-2/h3H2,1H3
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 | 55.08 g/mol | CAS Common Chemistry |
| 55.042199159999996 g/mol | RDKit | |
| Canonical SMILES | [C-]#[N+]CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N/c1-3-4-2/h3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BPCWCZCOOFUXGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethane, isocyano- | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| 1 | chempirical lib | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| 3.24 Ų | chempirical lib | |
| LogP | 0.92559 | RDKit |
| 0.9256 | RDKit | |
| 0.51 | chempirical lib | |
| Molar Refractivity | 17.143 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib |
Related Molecules
Other compounds with formula C3H5N
