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Molecule
Fumaramide
CAS: 627-64-5 · C4H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 627-64-5
- Molecular Formula
- C4H6N2O2
- Molecular Mass
- 114.10 g/mol
Identifiers
CAS Registry Number
627-64-5
SMILES
N=C(O)/C=C/C(=N)O
InChI Key
BSSNZUFKXJJCBG-OWOJBTEDSA-N
InChI
InChI=1S/C4H6N2O2/c5-3(7)1-2-4(6)8/h1-2H,(H2,5,7)(H2,6,8)/b2-1+
Names and Synonyms
- Fumaramide Synonym
- 2-Butenediamide, (2E)- Synonym
- Fumaramide Synonym
- 2-Butenediamide, (E)- Synonym
- (2E)-2-Butenediamide Synonym
- Fumaric diamide Synonym
- Fumaric acid diamide Synonym
- NSC 16608 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.10399999999998 g/mol | RDKit | |
| 114.104 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O2/c5-3(7)1-2-4(6)8/h1-2H,(H2,5,7)(H2,6,8)/b2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=BSSNZUFKXJJCBG-OWOJBTEDSA-N | CAS Common Chemistry |
| Melting Point | 267 °C | CAS Common Chemistry |
| Name | Fumaramide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.16000000000001 Ų | RDKit |
| 88.16 Ų | RDKit | |
| LogP | 0.61314 | RDKit |
| 0.6131 | RDKit | |
| Molar Refractivity | 29.851 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 114.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 114.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O2.
