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Molecule
1,3-Dihydro-7,8-Dimethoxy-2H-3-Benzazepin-2-One
CAS: 73942-87-7 · C12H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73942-87-7
- Molecular Formula
- C12H13NO3
- Molecular Mass
- 219.24 g/mol
Identifiers
CAS Registry Number
73942-87-7
SMILES
COc1cc2c(cc1OC)CC(O)=NC=C2
InChI Key
CPNZASIAJKSBBH-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,3-Dihydro-7,8-Dimethoxy-2H-3-Benzazepin-2-One Synonym
- 2H-3-Benzazepin-2-one, 1,3-dihydro-7,8-dimethoxy- Synonym
- 1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one Synonym
- 7,8-Dimethoxy-1,2-dihydro-3H-3-benzazepin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999998 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 219.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 219.24 g/mol. Edit any field — others recompute live.
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