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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
Names and Synonyms:
Nile Red
5H-Benzo[a]phenoxazin-5-one, 9-(diethylamino)-
9-(Diethylamino)-5H-benzo[a]phenoxazin-5-one
Nile Blue A oxazone
Nile red
Phenoxazone 9
A 84655
9-(Diethylamino)-5H-benzo[a]phenoxazinone
Identifiers:
SMILES:
CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1
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
Key Properties
Melting Point
212 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.38 g/mol | CAS Common Chemistry |
| 318.37600000000003 g/mol | RDKit | |
| 318.13682781599994 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 |
| Molar Refractivity | 97.96800000000003 | RDKit |
