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Molecule
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 Mass
- 75.07 g/mol
Identifiers
CAS Registry Number
546-88-3
SMILES
CC(O)=NO
InChI Key
RRUDCFGSUDOHDG-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
Names and Synonyms
- Acetohydroxamic Acid Common Name
- Acetamide, N-hydroxy- Synonym
- Acetohydroxamic acid Synonym
- AHA Synonym
- Acetohydroximic acid Synonym
- Acetic acid, oxime Synonym
- Hydroxylamine, N-acetyl- Synonym
- Acetylhydroxamic acid Synonym
- Methylhydroxamic acid Synonym
- N-Hydroxyacetamide Synonym
- N-Acetylhydroxylamine Synonym
- Acetylhydroxylamine Synonym
- NSC 176136 Synonym
- NSC 408425 Synonym
- NSC 5073 Synonym
- AHA (urease inhibitor) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 75.07 g/mol | CAS Common Chemistry |
| 75.067 g/mol | RDKit | |
| Canonical SMILES | O=C(NO)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-92 °C | CAS Common Chemistry |
| Name | Acetohydroxamic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 0.352 | RDKit |
| Molar Refractivity | 17.524300000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 75.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 75.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H5NO2.
