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Molecule
7-(4-Bromobutoxy)-3,4-Dihydro-2(1H)-Quinolinone
CAS: 129722-34-5 · C13H16BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129722-34-5
- Molecular Formula
- C13H16BrNO2
- Molecular Mass
- 298.18 g/mol
Identifiers
CAS Registry Number
129722-34-5
SMILES
OC1=Nc2cc(OCCCCBr)ccc2CC1
InChI Key
URHLNHVYMNBPEO-UHFFFAOYSA-N
InChI
InChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)
Names and Synonyms
- 7-(4-Bromobutoxy)-3,4-Dihydro-2(1H)-Quinolinone Synonym
- 2(1H)-Quinolinone, 7-(4-bromobutoxy)-3,4-dihydro- Synonym
- 7-(4-Bromobutoxy)-3,4-dihydro-2(1H)-quinolinone Synonym
- 7-(4-Bromobutoxy)-3,4-dihydro-2-quinolinone Synonym
- Lanzapine Synonym
- 3,4-Dihydro-7-(4-bromobutoxy)-2(1H)-quinolinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.18 g/mol | CAS Common Chemistry |
| 298.18000000000006 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(OCCCCBr)=CC=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=URHLNHVYMNBPEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110.5-111 °C | CAS Common Chemistry |
| Name | 7-(4-Bromobutoxy)-3,4-dihydro-2(1H)-quinolinone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 3.774700000000003 | RDKit |
| 3.7747 | RDKit | |
| Molar Refractivity | 73.00980000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 297.036440852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 298.18 g/mol. Edit any field — others recompute live.
