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Maleamic Acid
CAS: 557-24-4 | C4H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-24-4
Molecular Formula:
C4H5NO3
Molecular Weight:
115.08799999999998 g/mol
Names and Synonyms:
Maleamic Acid
2-Butenoic acid, 4-amino-4-oxo-, (2Z)-
Maleamic acid
2-Butenoic acid, 4-amino-4-oxo-, (Z)-
(2Z)-4-Amino-4-oxo-2-butenoic acid
Maleic acid monoamide
Maleic monoamide
Maleamate
Identifiers:
SMILES:
N=C(O)/C=CC(=O)O
InChI:
InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC(=O)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- None | Legacy Database |
| cas-inchi-key | InChIKey=FSQQTNAZHBEJLS-UPHRSURJSA-N None | Legacy Database |
| cas-melting-point | 172.5 °C None | Legacy Database |
| cas-name | Maleamic acid None | Legacy Database |
| LogP | 0.16247 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.08799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.02694302 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 81.38 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.131299999999996 | RDKit |
