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5-Hydroxy-1H-Imidazole-4-Carboxamide
CAS: 56973-26-3 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56973-26-3
Molecular Formula:
C4H5N3O2
Molecular Weight:
127.10299999999998 g/mol
Names and Synonyms:
5-Hydroxy-1H-Imidazole-4-Carboxamide
1H-Imidazole-4-carboxamide, 5-hydroxy-
5-Hydroxy-1H-imidazole-4-carboxamide
Bredinin aglycone
4-Carbamoyl-5-hydroxyimidazole
5-Hydroxyimidazole 4-carboxamide
SM 108
SM 108 (antitumor agent)
NSC 266026
Identifiers:
SMILES:
NC(=O)c1nc[nH]c1O
InChI:
InChI=1S/C4H5N3O2/c5-3(8)2-4(9)7-1-6-2/h1,9H,(H2,5,8)(H,6,7)
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 | 127.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C=1NC=NC1O None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O2/c5-3(8)2-4(9)7-1-6-2/h1,9H,(H2,5,8)(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=UEWSIIBPZOBMBL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 260 °C None | Legacy Database |
| cas-name | 5-Hydroxy-1H-imidazole-4-carboxamide None | Legacy Database |
| LogP | -0.7858000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.10299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 92.00000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.770400000000006 | RDKit |
