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Methyl N-Cyanoacetimidate
CAS: 5652-84-6 | C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5652-84-6
Molecular Formula:
C4H6N2O
Molecular Mass:
98.11 g/mol
Names and Synonyms:
Methyl N-Cyanoacetimidate
Ethanimidic acid, N-cyano-, methyl ester
Acetimidic acid, N-cyano-, methyl ester
Methyl N-cyanoacetimidate
Methyl N-cyanoacetamidate
N-Cyanoethanimidic acid methyl ester
Identifiers:
SMILES:
COC(C)=NC#N
InChI:
InChI=1S/C4H6N2O/c1-4(7-2)6-3-5/h1-2H3
Key Properties
Boiling Point
98-99 °C @ Press: 25 Torr
CAS Common Chemistry
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 | 98.11 g/mol | CAS Common Chemistry |
| 98.105 g/mol | RDKit | |
| 98.048012812 g/mol | RDKit | |
| Boiling Point | 98-99 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CN=C(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c1-4(7-2)6-3-5/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LILTZUFNZDRURN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl N-cyanoacetimidate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 45.379999999999995 Ų | RDKit |
| LogP | 0.53228 | RDKit |
| Molar Refractivity | 25.730999999999995 | RDKit |
