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1′,3′-Dihydro-1′,3′,3′-Trimethyl-6-Nitrospiro[2H-1-Benzopyran-2,2′-[2H]Indole]
CAS: 1498-88-0 | C19H18N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1498-88-0
Molecular Formula:
C19H18N2O3
Molecular Mass:
322.36 g/mol
Names and Synonyms:
1′,3′-Dihydro-1′,3′,3′-Trimethyl-6-Nitrospiro[2H-1-Benzopyran-2,2′-[2H]Indole]
Spiro[2H-1-benzopyran-2,2′-[2H]indole], 1′,3′-dihydro-1′,3′,3′-trimethyl-6-nitro-
Spiro[2H-1-benzopyran-2,2′-indoline], 1′,3′,3′-trimethyl-6-nitro-
1′,3′-Dihydro-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-[2H]indole]
1′,3′,3′-Trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-indoline]
1,1,3-Trimethyl-6′-nitrospiro[indoline-2,2′-benzopyran]
1,3,3-Trimethyl-2-(6-nitrospirobenzopyran-2-yl)indoline
1,3,3-Trimethyl-6′-nitrospiro[indoline-2,2′-benzopyran]
6′-Nitro-1,3,3-trimethylspiro[indoline-2,2′-2′H-chromene]
1,3,3-Trimethyl-6-nitrospiro(2H-1-benzopyran-2,2′-indoline)
1,3,3-Trimethyl-6′-nitrospiro[indoline-2,2′(2′H)-chromene]
1,3,3-Trimethyl-6-nitroindoline-2-spiro-2,2-benzopyran
6′-Nitro-1,3,3-trimethylspiro[2′H-1′-benzopyran-2′,2-indoline]
1,3,3-Trimethyl-6′-nitrospiro(indolino-2,2′-benzopyran)
1,3,3-Trimethyl-2-indolino-2′-spiro-6′-nitrobenzo[b]pyran
1,3,3-Trimethyl-6′-nitrospiro[indole-2,2′-benzopyran]
1,3,3-Trimethyl-6′-nitroindoline-2-spiro-2′-benzopyran
6-Nitro-1′,3′,3′-trimethylspiro[2H-benzopyran-2,2′-indoline]
SP 1 (dye)
SP 1
1,3,3-Trimethylindolino-6′-nitrospirobenzopyran
6-Nitro-1′,3′,3′-trimethylspiro[2H-1-benzopyran-2,2′-indoline]
6-Nitro-1′,3′,3′-trimethylspiro[1H-1-benzopyran-2,2′-indoline]
2H-Spiro[6]nitrochromene-2,2′-[1,3,3]trimethylindoline
NSC 206176
1′,3′,3′-Trimethyl-6-nitrospiro[1(2H)-benzopyran-2,2′-indoline]
1,3,3-Trimethylindolino-6′-nitrobenzopyrylospiran
1,3,3-Trimethyindolino-6′-nitrobenzopyry lospiran
T 0366
1,3,3-Trimethyl-6′-nitro-indolinospirobenzopyran
1′,3′,3′-Trimethyl-6-nitro-1′,3′-dihydrospiro[chromene-2,2′-indole]
1′,3′,3′-Trimethyl-6-nitrospiro[chromene-2,2′-indole]
1′,3′,3′-Trimethyl-6-nitrospiro[chromene-2,2′-indoline]
Identifiers:
SMILES:
CN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChI:
InChI=1S/C19H18N2O3/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19/h4-12H,1-3H3
Key Properties
Melting Point
179-180 °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 | 322.36 g/mol | CAS Common Chemistry |
| 322.36400000000003 g/mol | RDKit | |
| 322.13174243599997 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2OC3(C=CC2C1)N(C=4C=CC=CC4C3(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O3/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19/h4-12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSXPTGAEJZYNFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C | CAS Common Chemistry |
| Name | 1′,3′-Dihydro-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-[2H]indole] | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.61 Ų | RDKit |
| LogP | 4.124300000000003 | RDKit |
| Molar Refractivity | 93.36040000000003 | RDKit |
