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1,3-Dihydro-7,8-Dimethoxy-2H-3-Benzazepin-2-One
CAS: 73942-87-7 | C12H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73942-87-7
Molecular Formula:
C12H13NO3
Molecular Mass:
219.24 g/mol
Names and Synonyms:
1,3-Dihydro-7,8-Dimethoxy-2H-3-Benzazepin-2-One
2H-3-Benzazepin-2-one, 1,3-dihydro-7,8-dimethoxy-
1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one
7,8-Dimethoxy-1,2-dihydro-3H-3-benzazepin-2-one
Identifiers:
SMILES:
COc1cc2c(cc1OC)CC(O)=NC=C2
InChI:
InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)
Key Properties
Melting Point
236-238 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999998 g/mol | RDKit | |
| 219.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CC=2C=C(OC)C(OC)=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CPNZASIAJKSBBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-238 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.05 Ų | RDKit |
| LogP | 2.1871 | RDKit |
| Molar Refractivity | 62.34780000000002 | RDKit |
