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(2Z)-4-[(Aminocarbonyl)Amino]-4-Oxo-2-Butenoic Acid
CAS: 105-61-3 | C5H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-61-3
Molecular Formula:
C5H6N2O4
Molecular Mass:
158.11 g/mol
Names and Synonyms:
(2Z)-4-[(Aminocarbonyl)Amino]-4-Oxo-2-Butenoic Acid
2-Butenoic acid, 4-[(aminocarbonyl)amino]-4-oxo-, (2Z)-
Maleamic acid, N-carbamoyl-
2-Butenoic acid, 4-[(aminocarbonyl)amino]-4-oxo-, (Z)-
(2Z)-4-[(Aminocarbonyl)amino]-4-oxo-2-butenoic acid
N-Carbamoylmaleamic acid
Maleinuric acid
Maleuric acid
Maleylurea
Maleic acid monoureide
Identifiers:
SMILES:
N=C(O)N=C(O)/C=CC(=O)O
InChI:
InChI=1S/C5H6N2O4/c6-5(11)7-3(8)1-2-4(9)10/h1-2H,(H,9,10)(H3,6,7,8,11)/b2-1-
Key Properties
Melting Point
156-160 °C (decomp)
CAS Common Chemistry
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 | 158.11 g/mol | CAS Common Chemistry |
| 158.11299999999997 g/mol | RDKit | |
| 158.032756672 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)NC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O4/c6-5(11)7-3(8)1-2-4(9)10/h1-2H,(H,9,10)(H3,6,7,8,11)/b2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=GWGLGTKSTGSWGQ-UPHRSURJSA-N | CAS Common Chemistry |
| Melting Point | 156-160 °C (decomp) | CAS Common Chemistry |
| Name | (2Z)-4-[(Aminocarbonyl)amino]-4-oxo-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.97000000000001 Ų | RDKit |
| LogP | 0.07646999999999993 | RDKit |
| Molar Refractivity | 37.195100000000004 | RDKit |
