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Molecule
2,6-Diiodo-4-Nitrobenzenamine
CAS: 5398-27-6 · C6H4I2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5398-27-6
- Molecular Formula
- C6H4I2N2O2
- Molecular Mass
- 389.92 g/mol
Identifiers
CAS Registry Number
5398-27-6
SMILES
Nc1c(I)cc([N+](=O)[O-])cc1I
InChI Key
YPVYMWQYENWFAT-UHFFFAOYSA-N
InChI
InChI=1S/C6H4I2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
Names and Synonyms
- 2,6-Diiodo-4-Nitrobenzenamine Synonym
- Benzenamine, 2,6-diiodo-4-nitro- Synonym
- Aniline, 2,6-diiodo-4-nitro- Synonym
- 2,6-Diiodo-4-nitrobenzenamine Synonym
- 2,6-Diiodo-4-nitroaniline Synonym
- 4-Nitro-2,6-diiodoaniline Synonym
- 2,6-Diiodo-p-nitroaniline Synonym
- NSC 4606 Synonym
- 2,6-Diiodo-4-nitro-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.92 g/mol | CAS Common Chemistry |
| 389.918 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(I)=C(N)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4I2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPVYMWQYENWFAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | 2,6-Diiodo-4-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 2.3862000000000005 | RDKit |
| 2.3862 | RDKit | |
| Molar Refractivity | 62.942800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 389.836223368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 389.92 g/mol. Edit any field — others recompute live.
