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Molecule
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
Identifiers
CAS Registry Number
5652-84-6
SMILES
COC(C)=NC#N
InChI Key
LILTZUFNZDRURN-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O/c1-4(7-2)6-3-5/h1-2H3
Names and Synonyms
- Methyl N-Cyanoacetimidate Synonym
- Ethanimidic acid, N-cyano-, methyl ester Synonym
- Acetimidic acid, N-cyano-, methyl ester Synonym
- Methyl N-cyanoacetimidate Synonym
- Methyl N-cyanoacetamidate Synonym
- N-Cyanoethanimidic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.11 g/mol | CAS Common Chemistry |
| 98.105 g/mol | RDKit | |
| 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 |
| 45.38 Ų | RDKit | |
| LogP | 0.53228 | RDKit |
| 0.5323 | RDKit | |
| Molar Refractivity | 25.730999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 98.048012812 g/mol | RDKit |
| Boiling Point | 98-99 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 98.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O.
