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Ammelide
CAS: 645-93-2 | C3H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-93-2
Molecular Formula:
C3H4N4O2
Molecular Weight:
128.09099999999998 g/mol
Names and Synonyms:
Ammelide
1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-
Ammelide
s-Triazine-2,4(1H,3H)-dione, 6-amino-
s-Triazine-2,4(1H,3H)-dione, dihydro-6-imino-
6-Amino-1,3,5-triazine-2,4(1H,3H)-dione
Melanurenic acid
Ammelid
2-Amino-1,3,5-triazine-4,6-dione
s-Dihydroxyaminotriazine
2-Amino-4,6-dihydroxy-s-triazine
GS 35713
NSC 8146
Identifiers:
SMILES:
N=c1nc(O)[nH]c(O)n1
InChI:
InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.09099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.033425368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 105.88 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.3046300000000004 | RDKit |
| molecular_mass | 128.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ammelide None | Legacy Database |
| cas-canonical-smile | O=C1N=C(N)NC(=O)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=YSKUZVBSHIWEFK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ammelide None | Legacy Database |
| wikipedia-name | Ammelide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.567 | RDKit |
