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Molecule
Ethane, Isocyano-
CAS: 624-79-3 · C3H5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 624-79-3
- Molecular Formula
- C3H5N
- Molecular Mass
- 55.08 g/mol
Identifiers
CAS Registry Number
624-79-3
SMILES
[C-]#[N+]CC
InChI Key
BPCWCZCOOFUXGQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N/c1-3-4-2/h3H2,1H3
Names and Synonyms
- Ethane, Isocyano- Synonym
- Ethane, isocyano- Synonym
- Ethyl isocyanide Synonym
- Ethyl carbylamine Synonym
- Ethyl isonitrile Synonym
- Isocyanoethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 55.08 g/mol | CAS Common Chemistry |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| LogP | 0.92559 | RDKit |
| 0.9256 | RDKit | |
| Molar Refractivity | 17.143 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 55.042199159999996 g/mol | RDKit |
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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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.
External Resources
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MW = 55.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5N.
