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8-Chloro-5,6-Dihydro-11H-Benzo[5,6]Cyclohepta[1,2-B]Pyridin-11-One
CAS: 31251-41-9 | C14H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31251-41-9
Molecular Formula:
C14H10ClNO
Molecular Mass:
243.69 g/mol
Names and Synonyms:
8-Chloro-5,6-Dihydro-11H-Benzo[5,6]Cyclohepta[1,2-B]Pyridin-11-One
11H-Benzo[5,6]cyclohepta[1,2-b]pyridin-11-one, 8-chloro-5,6-dihydro-
8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one
Identifiers:
SMILES:
O=C1c2ccc(Cl)cc2CCc2cccnc21
InChI:
InChI=1S/C14H10ClNO/c15-11-5-6-12-10(8-11)4-3-9-2-1-7-16-13(9)14(12)17/h1-2,5-8H,3-4H2
Key Properties
Melting Point
93.0 °C @ Solvent: Hexane
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 | 243.69 g/mol | CAS Common Chemistry |
| 243.69299999999998 g/mol | RDKit | |
| 243.04509162 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=NC=CC=C2CCC3=CC(Cl)=CC=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10ClNO/c15-11-5-6-12-10(8-11)4-3-9-2-1-7-16-13(9)14(12)17/h1-2,5-8H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WMQNOYVVLMIZDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93.0 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| LogP | 3.0646000000000013 | RDKit |
| Molar Refractivity | 66.52950000000003 | RDKit |
