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Molecule
5-Nitro-1,10-Phenanthroline
CAS: 4199-88-6 · C12H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4199-88-6
- Molecular Formula
- C12H7N3O2
- Molecular Mass
- 225.21 g/mol
Identifiers
CAS Registry Number
4199-88-6
SMILES
O=[N+]([O-])c1cc2cccnc2c2ncccc12
InChI Key
PDDBTWXLNJNICS-UHFFFAOYSA-N
InChI
InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H
Names and Synonyms
- 5-Nitro-1,10-Phenanthroline Systematic Name
- 1,10-Phenanthroline, 5-nitro- Synonym
- 5-Nitro-1,10-phenanthroline Synonym
- 5-Nitro-1,10-diazaphenanthrene Synonym
- 5-Nitro-o-phenanthroline Synonym
- NSC 4263 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.21 g/mol | CAS Common Chemistry |
| 225.20699999999997 g/mol | RDKit | |
| 225.207 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC2=CC=CN=C2C=3N=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=PDDBTWXLNJNICS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | 5-Nitro-1,10-phenanthroline | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.92 Ų | RDKit |
| 63.02 Ų | chempirical lib | |
| LogP | 2.6912000000000003 | RDKit |
| 2.6912 | RDKit | |
| Molar Refractivity | 63.69840000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.053826464 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 = 225.21 g/mol. Edit any field — others recompute live.
