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Molecule
1-Bromo-4-(Methylamino)-9,10-Anthracenedione
CAS: 128-93-8 · C15H10BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128-93-8
- Molecular Formula
- C15H10BrNO2
- Molecular Mass
- 316.15 g/mol
Identifiers
CAS Registry Number
128-93-8
SMILES
CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChI Key
IIPRUQZTMZETSL-UHFFFAOYSA-N
InChI
InChI=1S/C15H10BrNO2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,1H3
Names and Synonyms
- 1-Bromo-4-(Methylamino)-9,10-Anthracenedione Synonym
- 9,10-Anthracenedione, 1-bromo-4-(methylamino)- Synonym
- Anthraquinone, 1-bromo-4-(methylamino)- Synonym
- 1-Bromo-4-(methylamino)-9,10-anthracenedione Synonym
- 1-(Methylamino)-4-bromoanthraquinone Synonym
- 1-Bromo-4-(methylamino)anthraquinone Synonym
- 1-N-Methylamino-4-bromo-9,10-anthraquinone Synonym
- 4-Bromo-1-(methylamino)anthraquinone Synonym
- NSC 39941 Synonym
- 1-Bromo-4-(N-methylamino)anthraquinone Synonym
- 4-Bromo-1-(N-methylamino)anthraquinone Synonym
- 4-Bromo-1-methylamino-9,10-anthraquinone Synonym
- 1-Bromo-4-(methylamino)-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.15 g/mol | CAS Common Chemistry |
| 316.15400000000005 g/mol | RDKit | |
| 316.154 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(Br)C13)NC | CAS Common Chemistry |
| InChI | InChI=1S/C15H10BrNO2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IIPRUQZTMZETSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-181 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-(methylamino)-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 3.2662000000000013 | RDKit |
| 3.2662 | RDKit | |
| Molar Refractivity | 76.99570000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 314.98949066 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 316.15 g/mol. Edit any field — others recompute live.
