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Molecule
1,3-Dihydro-1,3,3-Trimethylspiro[2H-Indole-2,3′-[3H]Naphth[2,1-B][1,4]Oxazine]
CAS: 27333-47-7 · C22H20N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27333-47-7
- Molecular Formula
- C22H20N2O
- Molecular Mass
- 328.42 g/mol
Identifiers
CAS Registry Number
27333-47-7
SMILES
CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChI Key
CQTRKDFIQFOAQV-UHFFFAOYSA-N
InChI
InChI=1S/C22H20N2O/c1-21(2)17-10-6-7-11-18(17)24(3)22(21)14-23-20-16-9-5-4-8-15(16)12-13-19(20)25-22/h4-14H,1-3H3
Names and Synonyms
- 1,3-Dihydro-1,3,3-Trimethylspiro[2H-Indole-2,3′-[3H]Naphth[2,1-B][1,4]Oxazine] Systematic Name
- Spiro[2H-indole-2,3′-[3H]naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl- Synonym
- Spiro[indoline-2,3′-[3H]naphth[2,1-b][1,4]oxazine], 1,3,3-trimethyl- Synonym
- 1,3-Dihydro-1,3,3-trimethylspiro[2H-indole-2,3′-[3H]naphth[2,1-b][1,4]oxazine] Synonym
- 1,3,3-Trimethylspiro[indoline-2,3′-[3H]naphth[2,1-b][1,4]oxazine] Synonym
- Variacrol Blue A Synonym
- Photorom I Synonym
- Photorome I Synonym
- 1,3-Dihydro-1,3,3-trimethylspiro[2H-indole-2,3′-[3H]naphth[2,1-h][1,4]oxazine] Synonym
- T 1259 Synonym
- 1,3,3-Trimethylindolinonaphthospirooxazine Synonym
- 1,3,3-Trimethylindolinospironaphthooxazine Synonym
- 1,3,3-Trimethylindolinonaphthospiroxazine Synonym
- Photopia AQ Ink Blue Synonym
- 1′,3′,3′-Trimethylspiro[benzo[f][1,4]benzoxazine-3,2′-indole] Synonym
- 1,3,3-Trimethyl-1,3-dihydrospiro[indole-2,3′-naphtho[2,1-b][1,4]oxazine] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.42 g/mol | CAS Common Chemistry |
| 328.415 g/mol | RDKit | |
| Canonical SMILES | N1=CC2(OC3=CC=C4C=CC=CC4=C13)N(C=5C=CC=CC5C2(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H20N2O/c1-21(2)17-10-6-7-11-18(17)24(3)22(21)14-23-20-16-9-5-4-8-15(16)12-13-19(20)25-22/h4-14H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CQTRKDFIQFOAQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 1,3-Dihydro-1,3,3-trimethylspiro[2H-indole-2,3′-[3H]naphth[2,1-b][1,4]oxazine] | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 24.83 Ų | RDKit |
| 24.6 Ų | chempirical lib | |
| LogP | 5.058400000000005 | RDKit |
| 5.0584 | RDKit | |
| Molar Refractivity | 103.33000000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 328.15756325999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 328.42 g/mol. Edit any field — others recompute live.
