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Molecule
2-Chloro-5-Nitro-4-Pyrimidinamine
CAS: 1920-66-7 · C4H3ClN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1920-66-7
- Molecular Formula
- C4H3ClN4O2
- Molecular Mass
- 174.55 g/mol
Identifiers
CAS Registry Number
1920-66-7
SMILES
N=c1[nH]c(Cl)ncc1[N+](=O)[O-]
InChI Key
RZGOEIWDMVQJBQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8)
Names and Synonyms
- 2-Chloro-5-Nitro-4-Pyrimidinamine Systematic Name
- 4-Pyrimidinamine, 2-chloro-5-nitro- Synonym
- Pyrimidine, 4-amino-2-chloro-5-nitro- Synonym
- 2-Chloro-5-nitro-4-pyrimidinamine Synonym
- 4-Amino-2-chloro-5-nitropyrimidine Synonym
- 2-Chloro-4-amino-5-nitropyrimidine Synonym
- NSC 40838 Synonym
- 2-Chloro-5-nitropyrimidin-4-amine Synonym
- 2-Chloro-5-nitro-pyrimidin-4-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.55 g/mol | CAS Common Chemistry |
| 174.547 g/mol | RDKit | |
| 174.544 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)N=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClN4O2/c5-4-7-1-2(9(10)11)3(6)8-4/h1H,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=RZGOEIWDMVQJBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-nitro-4-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.67 Ų | RDKit |
| LogP | 0.45076999999999995 | RDKit |
| 0.4508 | RDKit | |
| Molar Refractivity | 36.1068 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.994453016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 174.55 g/mol. Edit any field — others recompute live.
