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Molecule
Propanoic Acid, 2,3-Dicyano-, Ethyl Ester
CAS: 40497-11-8 · C7H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40497-11-8
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
40497-11-8
SMILES
CCOC(=O)C(C#N)CC#N
InChI Key
NPZOLWMDTPEVEI-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3
Names and Synonyms
- Propanoic Acid, 2,3-Dicyano-, Ethyl Ester Systematic Name
- Propanoic acid, 2,3-dicyano-, ethyl ester Synonym
- Propionic acid, 2,3-dicyano-, ethyl ester Synonym
- Ethyl 2,3-dicyanopropionate Synonym
- Ethyl 2,3-dicyanopropanoate Synonym
- 2,3-Dicyanopropionic acid ethyl ester Synonym
- 2,3-Dicyanopropanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| Boiling Point | 120-135 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC(C#N)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPZOLWMDTPEVEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2,3-dicyano-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.88 Ų | RDKit |
| LogP | 0.6029599999999999 | RDKit |
| 0.603 | RDKit | |
| Molar Refractivity | 35.966 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.15 g/mol. Edit any field — others recompute live.
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