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Molecule
1-Nitroanthraquinone
CAS: 82-34-8 · C14H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82-34-8
- Molecular Formula
- C14H7NO4
- Molecular Mass
- 253.21 g/mol
Identifiers
CAS Registry Number
82-34-8
SMILES
O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]
InChI Key
YCANAXVBJKNANM-UHFFFAOYSA-N
InChI
InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H
Names and Synonyms
- 1-Nitroanthraquinone Synonym
- 9,10-Anthracenedione, 1-nitro- Synonym
- Anthraquinone, 1-nitro- Synonym
- 1-Nitro-9,10-anthracenedione Synonym
- 1-Nitroanthraquinone Synonym
- α-Nitroanthraquinone Synonym
- 1-Nitro-9,10-anthraquinone Synonym
- NSC 12125 Synonym
- 1-Nitro-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.21 g/mol | CAS Common Chemistry |
| 253.21299999999997 g/mol | RDKit | |
| 253.213 g/mol | RDKit | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C1=CC=CC3N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=YCANAXVBJKNANM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231.5 °C | CAS Common Chemistry |
| Name | 1-Nitroanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.28 Ų | RDKit |
| 72.44 Ų | chempirical lib | |
| LogP | 2.3702000000000005 | RDKit |
| 2.3702 | RDKit | |
| Molar Refractivity | 66.4034 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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 = 253.21 g/mol. Edit any field — others recompute live.
