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Molecule
3-Bromo-1,3,4,5-Tetrahydro-2H-1-Benzazepin-2-One
CAS: 86499-96-9 · C10H10BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86499-96-9
- Molecular Formula
- C10H10BrNO
- Molecular Mass
- 240.10 g/mol
Identifiers
CAS Registry Number
86499-96-9
SMILES
OC1=Nc2ccccc2CCC1Br
InChI Key
JMXPGCGROVEPID-UHFFFAOYSA-N
InChI
InChI=1S/C10H10BrNO/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6H2,(H,12,13)
Names and Synonyms
- 3-Bromo-1,3,4,5-Tetrahydro-2H-1-Benzazepin-2-One Systematic Name
- 2H-1-Benzazepin-2-one, 3-bromo-1,3,4,5-tetrahydro- Synonym
- 3-Bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one Synonym
- 3-Bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one Synonym
- 3-Bromo-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one Synonym
- 3-Bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.10 g/mol | CAS Common Chemistry |
| 240.09999999999994 g/mol | RDKit | |
| 240.1 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2CCC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C10H10BrNO/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JMXPGCGROVEPID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-165 °C | CAS Common Chemistry |
| Name | 3-Bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.984300000000002 | RDKit |
| 2.9843 | RDKit | |
| Molar Refractivity | 57.20180000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 238.99457604 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
External Resources
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MW = 240.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10BrNO.
