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Molecule
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
Identifiers
CAS Registry Number
31251-41-9
SMILES
O=C1c2ccc(Cl)cc2CCc2cccnc21
InChI Key
WMQNOYVVLMIZDV-UHFFFAOYSA-N
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
Names and Synonyms
- 8-Chloro-5,6-Dihydro-11H-Benzo[5,6]Cyclohepta[1,2-B]Pyridin-11-One Synonym
- 11H-Benzo[5,6]cyclohepta[1,2-b]pyridin-11-one, 8-chloro-5,6-dihydro- Synonym
- 8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.69 g/mol | CAS Common Chemistry |
| 243.69299999999998 g/mol | RDKit | |
| 243.693 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 |
| 29.43 Ų | chempirical lib | |
| LogP | 3.0646000000000013 | RDKit |
| 3.0646 | RDKit | |
| Molar Refractivity | 66.52950000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 243.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 243.69 g/mol. Edit any field — others recompute live.
