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Molecule
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
Identifiers
CAS Registry Number
2079-89-2
SMILES
N#CCCN.O=C(O)/C=C/C(=O)O
InChI Key
NYPGBHKJFKQTIY-TYYBGVCCSA-N
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+;
Names and Synonyms
- Propanenitrile, 3-Amino-, (2E)-2-Butenedioate (2:1) Synonym
- Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1) Synonym
- Propionitrile, 3-amino-, fumarate (2:1) Synonym
- Propanenitrile, 3-amino-, (E)-2-butenedioate (2:1) Synonym
- Fumaric acid, salt with 3-aminopropionitrile Synonym
- Di-β-aminopropionitrile fumarate Synonym
- β-Aminopropionitrile fumarate Synonym
- 3-Aminopropionitrile fumarate (2:1) Synonym
- β-Ammoniumpropionitrile hemifumarate Synonym
- 3-Aminopropanenitrile hemifumarate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.17 g/mol | CAS Common Chemistry |
| 186.16699999999997 g/mol | RDKit | |
| 186.167 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 |
| 124.41 Ų | RDKit | |
| 112.62 Ų | chempirical lib | |
| LogP | -0.42942000000000063 | RDKit |
| -0.4294 | RDKit | |
| Molar Refractivity | 43.696 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 186.0640568 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 = 186.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O4.
