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3-Iodo-5-Nitro-1H-Indazole
CAS: 70315-69-4 | C7H4IN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70315-69-4
Molecular Formula:
C7H4IN3O2
Molecular Mass:
289.03 g/mol
Names and Synonyms:
3-Iodo-5-Nitro-1H-Indazole
1H-Indazole, 3-iodo-5-nitro-
3-Iodo-5-nitro-1H-indazole
3-Iodo-5-nitro-2H-indazole
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2[nH]nc(I)c2c1
InChI:
InChI=1S/C7H4IN3O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)
Key Properties
Melting Point
214 °C @ Solvent: Ligroine
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 | 289.03 g/mol | CAS Common Chemistry |
| 289.032 g/mol | RDKit | |
| 288.934824368 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2NN=C(I)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4IN3O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=UCTRCMYXPOXOSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3-Iodo-5-nitro-1H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 2.0757 | RDKit |
| Molar Refractivity | 55.465100000000014 | RDKit |
