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Molecule
Nile Red
CAS: 7385-67-3 · C20H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7385-67-3
- Molecular Formula
- C20H18N2O2
- Molecular Mass
- 318.38 g/mol
Identifiers
CAS Registry Number
7385-67-3
SMILES
CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1
InChI Key
VOFUROIFQGPCGE-UHFFFAOYSA-N
InChI
InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3
Names and Synonyms
- Nile Red Synonym
- 5H-Benzo[a]phenoxazin-5-one, 9-(diethylamino)- Synonym
- 9-(Diethylamino)-5H-benzo[a]phenoxazin-5-one Synonym
- Nile Blue A oxazone Synonym
- Nile red Synonym
- Phenoxazone 9 Synonym
- A 84655 Synonym
- 9-(Diethylamino)-5H-benzo[a]phenoxazinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.38 g/mol | CAS Common Chemistry |
| 318.37600000000003 g/mol | RDKit | |
| 318.376 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nile_red | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2OC=3C=C(C=CC3N=C2C4=CC=CC=C14)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VOFUROIFQGPCGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | Nile red | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.34 Ų | RDKit |
| LogP | 4.292200000000004 | RDKit |
| 4.2922 | RDKit | |
| Molar Refractivity | 97.96800000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 318.13682781599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 318.38 g/mol. Edit any field — others recompute live.
