Back to Search
2-Amino-5-Nitropyrimidine
CAS: 3073-77-6 | C4H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3073-77-6
Molecular Formula:
C4H4N4O2
Molecular Mass:
140.10 g/mol
Names and Synonyms:
2-Amino-5-Nitropyrimidine
2-Pyrimidinamine, 5-nitro-
Pyrimidine, 2-amino-5-nitro-
5-Nitro-2-pyrimidinamine
2-Amino-5-nitropyrimidine
Enheptin P
5-Nitro-2-aminopyrimidine
NSC 37682
NSC 48065
5-Nitropyrimidin-2-ylamine
5-Nitropyrimidine-2-amine
Identifiers:
SMILES:
N=c1ncc([N+](=O)[O-])c[nH]1
InChI:
InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)
Key Properties
Melting Point
236 °C
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 | 140.10 g/mol | CAS Common Chemistry |
| 140.102 g/mol | RDKit | |
| 140.033425368 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(N=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SSHFCFRJYJIJDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C | CAS Common Chemistry |
| Name | 2-Amino-5-nitropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.66999999999999 Ų | RDKit |
| LogP | -0.20263000000000003 | RDKit |
| Molar Refractivity | 31.0968 | RDKit |
