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Acetohydroxamic Acid
CAS: 546-88-3 | C2H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
546-88-3
Molecular Formula:
C2H5NO2
Molecular Weight:
75.067 g/mol
Names and Synonyms:
Acetohydroxamic Acid
Common Name
AHA (urease inhibitor)
Synonym
NSC 5073
Synonym
NSC 408425
Synonym
NSC 176136
Synonym
Acetylhydroxylamine
Synonym
N-Acetylhydroxylamine
Synonym
N-Hydroxyacetamide
Synonym
Methylhydroxamic acid
Synonym
Acetylhydroxamic acid
Synonym
Hydroxylamine, N-acetyl-
Synonym
Acetic acid, oxime
Synonym
Acetohydroximic acid
Synonym
AHA
Synonym
Acetohydroxamic acid
Synonym
Acetamide, N-hydroxy-
Synonym
Identifiers:
SMILES:
CC(O)=NO
InChI:
InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
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 | 75.07 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NO)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 89-92 °C None | Legacy Database |
| cas-name | Acetohydroxamic acid None | Legacy Database |
| LogP | 0.352 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 75.067 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 75.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.524300000000004 | RDKit |