Back to Search
6-Methyl-5-Nitro-2,4(1H,3H)-Pyrimidinedione
CAS: 16632-21-6 | C5H5N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16632-21-6
Molecular Formula:
C5H5N3O4
Molecular Mass:
171.11 g/mol
Names and Synonyms:
6-Methyl-5-Nitro-2,4(1H,3H)-Pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 6-methyl-5-nitro-
Uracil, 6-methyl-5-nitro-
6-Methyl-5-nitro-2,4(1H,3H)-pyrimidinedione
5-Nitro-6-methyluracil
6-Methyl-5-nitrouracil
2,4-Dihydroxy-6-methyl-5-nitropyrimidine
NSC 40201
2,4-Dihydroxy-5-nitro-6-methylpyrimidine
Identifiers:
SMILES:
Cc1nc(O)nc(O)c1[N+](=O)[O-]
InChI:
InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
Key Properties
Melting Point
290 °C (decomp) @ Solvent: Water
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.11 g/mol | CAS Common Chemistry |
| 171.11199999999997 g/mol | RDKit | |
| 171.02800564 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(=C(N1)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LIVYMRJSNFHYEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Methyl-5-nitro-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.38000000000002 Ų | RDKit |
| LogP | 0.10441999999999985 | RDKit |
| Molar Refractivity | 36.75300000000001 | RDKit |
