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Molecule
Juglone
CAS: 481-39-0 · C10H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 481-39-0
- Molecular Formula
- C10H6O3
- Molecular Mass
- 174.15 g/mol
Identifiers
CAS Registry Number
481-39-0
SMILES
O=C1C=CC(=O)c2c(O)cccc21
InChI Key
KQPYUDDGWXQXHS-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
Names and Synonyms
- Juglone Synonym
- 1,4-Naphthalenedione, 5-hydroxy- Synonym
- Juglone Synonym
- 1,4-Naphthoquinone, 5-hydroxy- Synonym
- 5-Hydroxy-1,4-naphthalenedione Synonym
- C.I. 75500 Synonym
- Akhnot Synonym
- C.I. Natural Brown 7 Synonym
- 5-Hydroxy-1,4-naphthoquinone Synonym
- Juglon Synonym
- Nucin Synonym
- Regianin Synonym
- Walnut Extract Synonym
- 5-Hydroxynaphthoquinone Synonym
- 8-Hydroxy-1,4-naphthoquinone Synonym
- 1,4-Dihydro-1,4-dioxo-5-hydroxynaphthalene Synonym
- NSC 153189 Synonym
- NSC 34266 Synonym
- NSC 622948 Synonym
- Natural Brown 7 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.15 g/mol | CAS Common Chemistry |
| 174.155 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Juglone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC(=O)C=2C(O)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H | CAS Common Chemistry |
| InChI Key | InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | Juglone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 1.3274 | RDKit |
| Molar Refractivity | 45.907800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.031694052 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 = 174.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6O3.
