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Molecule
Rubiadin
CAS: 117-02-2 · C15H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-02-2
- Molecular Formula
- C15H10O4
- Molecular Mass
- 254.24 g/mol
Identifiers
CAS Registry Number
117-02-2
SMILES
Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O
InChI Key
IRZTUXPRIUZXMP-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3
Names and Synonyms
- Rubiadin Common Name
- 9,10-Anthracenedione, 1,3-dihydroxy-2-methyl- Synonym
- Rubiadin Synonym
- Anthraquinone, 1,3-dihydroxy-2-methyl- Synonym
- 1,3-Dihydroxy-2-methyl-9,10-anthracenedione Synonym
- C.I. 75350 Synonym
- 1,3-Dihydroxy-2-methylanthraquinone Synonym
- Rubiadine Synonym
- 1,3-Dihydroxy-2-methyl-9,10-anthraquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.24 g/mol | CAS Common Chemistry |
| 254.24099999999999 g/mol | RDKit | |
| 254.241 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rubiadin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(O)C=C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRZTUXPRIUZXMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C | CAS Common Chemistry |
| Name | Rubiadin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.1816199999999997 | RDKit |
| 2.1816 | RDKit | |
| Molar Refractivity | 67.81560000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 254.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 254.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O4.
