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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 Weight:
55.08 g/mol
Names and Synonyms:
Ethane, Isocyano-
Synonym
Ethane, isocyano-
Synonym
Ethyl isocyanide
Synonym
Ethyl carbylamine
Synonym
Ethyl isonitrile
Synonym
Isocyanoethane
Synonym
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
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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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 55.08 g/mol | Legacy Database |
| cas-canonical-smile | [C-]#[N+]CC None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N/c1-3-4-2/h3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BPCWCZCOOFUXGQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethane, isocyano- None | Legacy Database |
| LogP | 0.92559 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 55.08 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 55.042199159999996 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 4.36 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.143 | RDKit |