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Molecule
3-Iodo-5-Nitro-1H-Indazole
CAS: 70315-69-4 · C7H4IN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70315-69-4
- Molecular Formula
- C7H4IN3O2
- Molecular Mass
- 289.03 g/mol
Identifiers
CAS Registry Number
70315-69-4
SMILES
O=[N+]([O-])c1ccc2[nH]nc(I)c2c1
InChI Key
UCTRCMYXPOXOSN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4IN3O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H,9,10)
Names and Synonyms
- 3-Iodo-5-Nitro-1H-Indazole Systematic Name
- 1H-Indazole, 3-iodo-5-nitro- Synonym
- 3-Iodo-5-nitro-1H-indazole Synonym
- 3-Iodo-5-nitro-2H-indazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.03 g/mol | CAS Common Chemistry |
| 289.032 g/mol | RDKit | |
| 290.04 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 288.934824368 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 = 289.03 g/mol. Edit any field — others recompute live.
