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Molecule
6-Nitro-3-[(1E)-2-(2-Pyridinyl)Ethenyl]-1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Indazole
CAS: 886230-75-7 · C19H18N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 886230-75-7
- Molecular Formula
- C19H18N4O3
- Molecular Mass
- 350.38 g/mol
Identifiers
CAS Registry Number
886230-75-7
SMILES
O=[N+]([O-])c1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1
InChI Key
BKXMYFOISYYOLE-JXMROGBWNA-N
InChI
InChI=1/C19H18N4O3/c24-23(25)15-8-9-16-17(10-7-14-5-1-3-11-20-14)21-22(18(16)13-15)19-6-2-4-12-26-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-7+
Names and Synonyms
- 6-Nitro-3-[(1E)-2-(2-Pyridinyl)Ethenyl]-1-(Tetrahydro-2H-Pyran-2-Yl)-1H-Indazole Systematic Name
- 1H-Indazole, 6-nitro-3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)- Synonym
- 6-Nitro-3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole Synonym
- (E)-6-Nitro-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.38 g/mol | CAS Common Chemistry |
| 350.3780000000002 g/mol | RDKit | |
| 350.378 g/mol | RDKit | |
| 351.386 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=2C(=NN(C2C1)C3OCCCC3)C=CC4=NC=CC=C4 | CAS Common Chemistry |
| InChI | InChI=1/C19H18N4O3/c24-23(25)15-8-9-16-17(10-7-14-5-1-3-11-20-14)21-22(18(16)13-15)19-6-2-4-12-26-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=BKXMYFOISYYOLE-JXMROGBWNA-N | CAS Common Chemistry |
| Name | 6-Nitro-3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.08 Ų | RDKit |
| 84.25 Ų | chempirical lib | |
| LogP | 4.209000000000003 | RDKit |
| 4.209 | RDKit | |
| Molar Refractivity | 98.39240000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 350.13789043599996 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 |
|---|
200 ppm
180
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20
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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 = 350.38 g/mol. Edit any field — others recompute live.
