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Molecule
2-Chloro-5-Nitro-N-4-Pyridinylbenzamide
CAS: 313516-66-4 · C12H8ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 313516-66-4
- Molecular Formula
- C12H8ClN3O3
- Molecular Mass
- 277.67 g/mol
Identifiers
CAS Registry Number
313516-66-4
SMILES
O=C(N=c1cc[nH]cc1)c1cc([N+](=O)[O-])ccc1Cl
InChI Key
FRPJSHKMZHWJBE-UHFFFAOYSA-N
InChI
InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)
Names and Synonyms
- 2-Chloro-5-Nitro-N-4-Pyridinylbenzamide Synonym
- Benzamide, 2-chloro-5-nitro-N-4-pyridinyl- Synonym
- 2-Chloro-5-nitro-N-4-pyridinylbenzamide Synonym
- T 0070907 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.67 g/mol | CAS Common Chemistry |
| 277.667 g/mol | RDKit | |
| 277.664 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CN=CC1)C2=CC(=CC=C2Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=FRPJSHKMZHWJBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5-nitro-N-4-pyridinylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.36 Ų | RDKit |
| 79.73 Ų | chempirical lib | |
| LogP | 2.3174 | RDKit |
| Molar Refractivity | 68.79260000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 277.025418796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 277.67 g/mol. Edit any field — others recompute live.
