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5-Aminoimidazole-4-Carboxamide
CAS: 360-97-4 | C4H6N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
360-97-4
Molecular Formula:
C4H6N4O
Molecular Weight:
126.119 g/mol
Names and Synonyms:
5-Aminoimidazole-4-Carboxamide
4-Amino-1H-imidazole-5-carboxamide
5-Amino-3H-imidazole-4-carboxamide
5-Amino-1H-imidazole-4-carboxylic acid amide
4-Amino-5-carbamoylimidazole
NSC 7784
5-Amino-4-carbamoylimidazole
4-Carbamoyl-5-aminoimidazole
4-Carboxamido-5-aminoimidazole
Ba 2756
AICA
5-Aminoimidazole-4-carboxamide
4-Aminoimidazole-5-carboxamide
AIC
5-Amino-1H-imidazole-4-carboxamide
Imidazole-4-carboxamide, 5-amino-
1H-Imidazole-4-carboxamide, 5-amino-
Identifiers:
SMILES:
N=C(O)c1nc[nH]c1N
InChI:
InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi | InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=DVNYTAVYBRSTGK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 255-256 °C (decomp) None | Legacy Database |
| cas-name | 5-Aminoimidazole-4-carboxamide None | Legacy Database |
| molecular_mass | 126.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C=1NC=NC1N None | Legacy Database |
| LogP | -0.1247299999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.119 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.05416081199999 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 | 4 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 | 98.77999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.4576 | RDKit |
