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Molecule
1-Aminoanthraquinone
CAS: 82-45-1 · C14H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82-45-1
- Molecular Formula
- C14H9NO2
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
82-45-1
SMILES
Nc1cccc2c1C(=O)c1ccccc1C2=O
InChI Key
KHUFHLFHOQVFGB-UHFFFAOYSA-N
InChI
InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2
Names and Synonyms
- 1-Aminoanthraquinone Synonym
- 9,10-Anthracenedione, 1-amino- Synonym
- Anthraquinone, 1-amino- Synonym
- 1-Amino-9,10-anthracenedione Synonym
- α-Aminoanthraquinone Synonym
- 1-Aminoanthraquinone Synonym
- α-Anthraquinonylamine Synonym
- 1-Amino-9,10-anthraquinone Synonym
- Smoke Orange G Synonym
- 1-AAQ Synonym
- NSC 30415 Synonym
- NSC 458 Synonym
- 9,10-Dioxo-9,10-dihydro-1-anthracenamine Synonym
- 1-Amino-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.231 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(N)=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KHUFHLFHOQVFGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253.5 °C | CAS Common Chemistry |
| Name | 1-Aminoanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 2.0442 | RDKit |
| Molar Refractivity | 64.16140000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.063328528 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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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 = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H9NO2.
