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Molecule
2-Amino-5-Nitropyrimidine
CAS: 3073-77-6 · C4H4N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3073-77-6
- Molecular Formula
- C4H4N4O2
- Molecular Mass
- 140.10 g/mol
Identifiers
CAS Registry Number
3073-77-6
SMILES
N=c1ncc([N+](=O)[O-])c[nH]1
InChI Key
SSHFCFRJYJIJDV-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)
Names and Synonyms
- 2-Amino-5-Nitropyrimidine Synonym
- 2-Pyrimidinamine, 5-nitro- Synonym
- Pyrimidine, 2-amino-5-nitro- Synonym
- 5-Nitro-2-pyrimidinamine Synonym
- 2-Amino-5-nitropyrimidine Synonym
- Enheptin P Synonym
- 5-Nitro-2-aminopyrimidine Synonym
- NSC 37682 Synonym
- NSC 48065 Synonym
- 5-Nitropyrimidin-2-ylamine Synonym
- 5-Nitropyrimidine-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.10 g/mol | CAS Common Chemistry |
| 140.102 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 |
| 95.67 Ų | RDKit | |
| LogP | -0.20263000000000003 | RDKit |
| -0.2026 | RDKit | |
| Molar Refractivity | 31.0968 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.033425368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 140.10 g/mol. Edit any field — others recompute live.
