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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 Weight:
140.102 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)
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 | 140.102 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.033425368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 95.66999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.20263000000000003 | RDKit |
| molecular_mass | 140.10 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CN=C(N=C1)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=SSHFCFRJYJIJDV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 236 °C None | Legacy Database |
| cas-name | 2-Amino-5-nitropyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.0968 | RDKit |
