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Molecule
2-Chloro-5-Nitropyrimidine
CAS: 10320-42-0 · C4H2ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10320-42-0
- Molecular Formula
- C4H2ClN3O2
- Molecular Mass
- 159.53 g/mol
Identifiers
CAS Registry Number
10320-42-0
SMILES
O=[N+]([O-])c1cnc(Cl)nc1
InChI Key
OFCBNMYNAHUDGE-UHFFFAOYSA-N
InChI
InChI=1S/C4H2ClN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H
Names and Synonyms
- 2-Chloro-5-Nitropyrimidine Synonym
- Pyrimidine, 2-chloro-5-nitro- Synonym
- 2-Chloro-5-nitropyrimidine Synonym
- NSC 528724 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.53 g/mol | CAS Common Chemistry |
| 159.532 g/mol | RDKit | |
| 159.529 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)N=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2ClN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=OFCBNMYNAHUDGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-nitropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.92 Ų | RDKit |
| 63.02 Ų | chempirical lib | |
| LogP | 1.0381999999999998 | RDKit |
| 1.0382 | RDKit | |
| Molar Refractivity | 33.696400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.983553984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 159.53 g/mol. Edit any field — others recompute live.
