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Molecule
(2Z)-4-[(Aminocarbonyl)Amino]-4-Oxo-2-Butenoic Acid
CAS: 105-61-3 · C5H6N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-61-3
- Molecular Formula
- C5H6N2O4
- Molecular Mass
- 158.11 g/mol
Identifiers
CAS Registry Number
105-61-3
SMILES
N=C(O)N=C(O)/C=CC(=O)O
InChI Key
GWGLGTKSTGSWGQ-UPHRSURJSA-N
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-
Names and Synonyms
- (2Z)-4-[(Aminocarbonyl)Amino]-4-Oxo-2-Butenoic Acid Common Name
- 2-Butenoic acid, 4-[(aminocarbonyl)amino]-4-oxo-, (2Z)- Synonym
- Maleamic acid, N-carbamoyl- Synonym
- 2-Butenoic acid, 4-[(aminocarbonyl)amino]-4-oxo-, (Z)- Synonym
- (2Z)-4-[(Aminocarbonyl)amino]-4-oxo-2-butenoic acid Synonym
- N-Carbamoylmaleamic acid Synonym
- Maleinuric acid Synonym
- Maleuric acid Synonym
- Maleylurea Synonym
- Maleic acid monoureide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.11 g/mol | CAS Common Chemistry |
| 158.11299999999997 g/mol | RDKit | |
| 158.113 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 |
| 113.97 Ų | RDKit | |
| LogP | 0.07646999999999993 | RDKit |
| 0.0765 | RDKit | |
| Molar Refractivity | 37.195100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.032756672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 158.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O4.
