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Propanenitrile, 3-Amino-, (2E)-2-Butenedioate (2:1)
CAS: 2079-89-2 | C7H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2079-89-2
Molecular Formula:
C7H10N2O4
Molecular Mass:
186.17 g/mol
Names and Synonyms:
Propanenitrile, 3-Amino-, (2E)-2-Butenedioate (2:1)
Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1)
Propionitrile, 3-amino-, fumarate (2:1)
Propanenitrile, 3-amino-, (E)-2-butenedioate (2:1)
Fumaric acid, salt with 3-aminopropionitrile
Di-β-aminopropionitrile fumarate
β-Aminopropionitrile fumarate
3-Aminopropionitrile fumarate (2:1)
β-Ammoniumpropionitrile hemifumarate
3-Aminopropanenitrile hemifumarate
Identifiers:
SMILES:
N#CCCN.O=C(O)/C=C/C(=O)O
InChI:
InChI=1S/C4H4O4.C3H6N2/c5-3(6)1-2-4(7)8;4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);1-2,4H2/b2-1+;
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 | 186.17 g/mol | CAS Common Chemistry |
| 186.16699999999997 g/mol | RDKit | |
| 186.0640568 g/mol | RDKit | |
| Canonical SMILES | N#CCCN.O=C(O)C=CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O4.C3H6N2/c5-3(6)1-2-4(7)8;4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);1-2,4H2/b2-1+; | CAS Common Chemistry |
| InChI Key | InChIKey=NYPGBHKJFKQTIY-TYYBGVCCSA-N | CAS Common Chemistry |
| Name | Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.41000000000001 Ų | RDKit |
| LogP | -0.42942000000000063 | RDKit |
| Molar Refractivity | 43.696 | RDKit |
