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6-Hydroxy-5-Nitro-4(3H)-Pyrimidinone
CAS: 2164-83-2 | C4H3N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2164-83-2
Molecular Formula:
C4H3N3O4
Molecular Mass:
157.08 g/mol
Names and Synonyms:
6-Hydroxy-5-Nitro-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 6-hydroxy-5-nitro-
4,6-Pyrimidinediol, 5-nitro-
4(1H)-Pyrimidinone, 6-hydroxy-5-nitro-
6-Hydroxy-5-nitro-4(3H)-pyrimidinone
5-Nitro-4,6-dihydroxypyrimidine
5-Nitro-4,6-pyrimidinediol
4,6-Dihydroxy-5-nitropyrimidine
NSC 36909
Identifiers:
SMILES:
O=[N+]([O-])c1c(O)ncnc1O
InChI:
InChI=1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.08 g/mol | CAS Common Chemistry |
| 157.08499999999998 g/mol | RDKit | |
| 157.012355576 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=NC(O)=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ABTLZAVJDRUDNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Hydroxy-5-nitro-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.38000000000001 Ų | RDKit |
| LogP | -0.20400000000000024 | RDKit |
| Molar Refractivity | 32.016000000000005 | RDKit |
