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Molecule
Plumbagin
CAS: 481-42-5 · C11H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 481-42-5
- Molecular Formula
- C11H8O3
- Molecular Mass
- 188.18 g/mol
Identifiers
CAS Registry Number
481-42-5
SMILES
CC1=CC(=O)c2c(O)cccc2C1=O
InChI Key
VCMMXZQDRFWYSE-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
Names and Synonyms
- Plumbagin Synonym
- 1,4-Naphthalenedione, 5-hydroxy-2-methyl- Synonym
- Plumbagin Synonym
- 1,4-Naphthoquinone, 5-hydroxy-2-methyl- Synonym
- 5-Hydroxy-2-methyl-1,4-naphthalenedione Synonym
- 5-Hydroxy-2-methyl-1,4-naphthoquinone Synonym
- 2-Methyl-5-hydroxy-1,4-naphthoquinone Synonym
- Plumbagine Synonym
- Plumbagone Synonym
- 2-Methyljuglone Synonym
- NSC 236613 Synonym
- NSC 688284 Synonym
- 2-Methyl-5-hydroxy-1,4-naphthalenedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.182 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.380 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Plumbagin | CAS Common Chemistry |
| Boiling Point | 70-90 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C(=O)C=2C=CC=C(O)C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCMMXZQDRFWYSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78.5 °C | CAS Common Chemistry |
| Name | Plumbagin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.7175 | RDKit |
| Molar Refractivity | 50.52480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 188.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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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Quick conversion
MW = 188.18 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8O3.
