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Molecule
Naphthazarin
CAS: 475-38-7 · C10H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 475-38-7
- Molecular Formula
- C10H6O4
- Molecular Mass
- 190.15 g/mol
Identifiers
CAS Registry Number
475-38-7
SMILES
O=C1C=CC(=O)c2c(O)ccc(O)c21
InChI Key
RQNVIKXOOKXAJQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
Names and Synonyms
- Naphthazarin Synonym
- 1,4-Naphthalenedione, 5,8-dihydroxy- Synonym
- Naphthazarin Synonym
- 1,4-Naphthoquinone, 5,8-dihydroxy- Synonym
- 5,8-Dihydroxy-1,4-naphthalenedione Synonym
- 5,8-Dihydroxy-1,4-naphthosemiquinone Synonym
- 5,8-Dihydroxynaphthoquinone Synonym
- Naphthazarine Synonym
- Naphthazarone Synonym
- 5,8-Dihydroxy-1,4-naphthoquinone Synonym
- NSC 26647 Synonym
- NSC 344555 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.15 g/mol | CAS Common Chemistry |
| 190.154 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Naphthazarin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC(=O)C=2C(O)=CC=C(O)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=RQNVIKXOOKXAJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232 °C | CAS Common Chemistry |
| Name | Naphthazarin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | 1.033 | RDKit |
| Molar Refractivity | 47.572600000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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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MW = 190.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6O4.
