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Molecule
Methyl Isocyanoacetate
CAS: 39687-95-1 · C4H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39687-95-1
- Molecular Formula
- C4H5NO2
- Molecular Mass
- 99.09 g/mol
Identifiers
CAS Registry Number
39687-95-1
SMILES
[C-]#[N+]CC(=O)OC
InChI Key
CRXFROMHHBMNAB-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
Names and Synonyms
- Methyl Isocyanoacetate Synonym
- Acetic acid, 2-isocyano-, methyl ester Synonym
- Acetic acid, isocyano-, methyl ester Synonym
- Methyl isocyanoacetate Synonym
- Methyl α-isocyanoacetate Synonym
- Methyl 2-isocyanoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.09 g/mol | CAS Common Chemistry |
| 99.08899999999998 g/mol | RDKit | |
| 99.089 g/mol | RDKit | |
| Canonical SMILES | [C-]#[N+]CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRXFROMHHBMNAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl isocyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.66 Ų | RDKit |
| 29.54 Ų | chempirical lib | |
| LogP | 0.07869000000000004 | RDKit |
| 0.0787 | RDKit | |
| Molar Refractivity | 23.484999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 99.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 99.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO2.
