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Molecule
7-(4-Chlorobutoxy)-3,4-Dihydro-2(1H)-Quinolinone
CAS: 120004-79-7 · C13H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120004-79-7
- Molecular Formula
- C13H16ClNO2
- Molecular Mass
- 253.73 g/mol
Identifiers
CAS Registry Number
120004-79-7
SMILES
OC1=Nc2cc(OCCCCCl)ccc2CC1
InChI Key
SRMLSNBGMDJSJH-UHFFFAOYSA-N
InChI
InChI=1S/C13H16ClNO2/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-Chlorobutoxy)-3,4-Dihydro-2(1H)-Quinolinone Systematic Name
- 2(1H)-Quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro- Synonym
- 7-(4-Chlorobutoxy)-3,4-dihydro-2(1H)-quinolinone Synonym
- 7-(4-Chlorobutoxy)-3,4-dihydrocarbostyril Synonym
- 7-(4-Chlorobutoxy)-3,4-dihydro-C2(1 H)-quinoline Synonym
- 3,4-Dihydro-7-(4-chlorobutoxy)-2(1H)-quinolinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.73 g/mol | CAS Common Chemistry |
| 253.72899999999996 g/mol | RDKit | |
| 253.729 g/mol | RDKit | |
| 253.726 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC(OCCCCCl)=CC=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16ClNO2/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=SRMLSNBGMDJSJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 7-(4-Chlorobutoxy)-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 | 3.6186000000000025 | RDKit |
| 3.6186 | RDKit | |
| Molar Refractivity | 69.93580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 253.086956432 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 |
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200 ppm
180
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| 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 = 253.73 g/mol. Edit any field — others recompute live.
