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5-Nitro-1,10-Phenanthroline
CAS: 4199-88-6 | C12H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4199-88-6
Molecular Formula:
C12H7N3O2
Molecular Mass:
225.21 g/mol
Names and Synonyms:
5-Nitro-1,10-Phenanthroline
1,10-Phenanthroline, 5-nitro-
5-Nitro-1,10-phenanthroline
5-Nitro-1,10-diazaphenanthrene
5-Nitro-o-phenanthroline
NSC 4263
Identifiers:
SMILES:
O=[N+]([O-])c1cc2cccnc2c2ncccc12
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
Key Properties
Melting Point
202 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.21 g/mol | CAS Common Chemistry |
| 225.20699999999997 g/mol | RDKit | |
| 225.053826464 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 |
| LogP | 2.6912000000000003 | RDKit |
| Molar Refractivity | 63.69840000000002 | RDKit |
