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Molecule
Nitroxynil
CAS: 1689-89-0 · C7H3IN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1689-89-0
- Molecular Formula
- C7H3IN2O3
- Molecular Mass
- 290.02 g/mol
Identifiers
CAS Registry Number
1689-89-0
SMILES
N#Cc1cc(I)c(O)c([N+](=O)[O-])c1
InChI Key
SGKGVABHDAQAJO-UHFFFAOYSA-N
InChI
InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H
Names and Synonyms
- Nitroxynil Common Name
- Benzonitrile, 4-hydroxy-3-iodo-5-nitro- Synonym
- 4-Hydroxy-3-iodo-5-nitrobenzonitrile Synonym
- M and B 10755 Synonym
- Nitroxynil Synonym
- Nitroxinil Synonym
- 2-Iodo-4-cyano-6-nitrophenol Synonym
- 4-Cyano-2-iodo-6-nitrophenol Synonym
- 3-Iodo-5-nitro-4-hydroxybenzonitrile Synonym
- 3-Nitro-5-iodo-4-hydroxybenzonitrile Synonym
- 3-Nitro-4-hydroxy-5-iodobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.02 g/mol | CAS Common Chemistry |
| 290.016 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(I)=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H | CAS Common Chemistry |
| InChI Key | InChIKey=SGKGVABHDAQAJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137.5 °C | CAS Common Chemistry |
| Name | Nitroxynil | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.16 Ų | RDKit |
| LogP | 1.77668 | RDKit |
| 1.7767 | RDKit | |
| Molar Refractivity | 52.1932 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 289.918839956 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 |
|---|
200 ppm
180
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0 ppm
| 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 = 290.02 g/mol. Edit any field — others recompute live.
