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Molecule
1-Amino-2,4-Dibromo-9,10-Anthracenedione
CAS: 81-49-2 · C14H7Br2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-49-2
- Molecular Formula
- C14H7Br2NO2
- Molecular Mass
- 381.02 g/mol
Identifiers
CAS Registry Number
81-49-2
SMILES
Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChI Key
ZINRVIQBCHAZMM-UHFFFAOYSA-N
InChI
InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2
Names and Synonyms
- 1-Amino-2,4-Dibromo-9,10-Anthracenedione Synonym
- 9,10-Anthracenedione, 1-amino-2,4-dibromo- Synonym
- Anthraquinone, 1-amino-2,4-dibromo- Synonym
- 1-Amino-2,4-dibromo-9,10-anthracenedione Synonym
- 2,4-Dibromo-1-anthraquinonylamine Synonym
- 1-Amino-2,4-dibromo-9,10-anthraquinone Synonym
- 1-Amino-2,4-dibromoanthraquinone Synonym
- NSC 3529 Synonym
- 1-Amino-2,4-dibromo-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.02 g/mol | CAS Common Chemistry |
| 381.02300000000014 g/mol | RDKit | |
| 381.023 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(N)=C(Br)C=C(Br)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZINRVIQBCHAZMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | 1-Amino-2,4-dibromo-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 3.569200000000002 | RDKit |
| 3.5692 | RDKit | |
| Molar Refractivity | 79.56140000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 378.884352664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 381.02 g/mol. Edit any field — others recompute live.
