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Molecule
Ethyl 7-Chloro-1-Cyclopropyl-1,4-Dihydro-8-Methyl-4-Oxo-3-Quinolinecarboxylate
CAS: 103877-51-6 · C16H16ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103877-51-6
- Molecular Formula
- C16H16ClNO3
- Molecular Mass
- 305.76 g/mol
Identifiers
CAS Registry Number
103877-51-6
SMILES
CCOC(=O)c1cn(C2CC2)c2c(C)c(Cl)ccc2c1=O
InChI Key
MUQYAFBHOLSOCY-UHFFFAOYSA-N
InChI
InChI=1S/C16H16ClNO3/c1-3-21-16(20)12-8-18(10-4-5-10)14-9(2)13(17)7-6-11(14)15(12)19/h6-8,10H,3-5H2,1-2H3
Names and Synonyms
- Ethyl 7-Chloro-1-Cyclopropyl-1,4-Dihydro-8-Methyl-4-Oxo-3-Quinolinecarboxylate Synonym
- 3-Quinolinecarboxylic acid, 7-chloro-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-, ethyl ester Synonym
- Ethyl 7-chloro-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-3-quinolinecarboxylate Synonym
- 7-Chloro-1-cyclopropyl-8-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.76 g/mol | CAS Common Chemistry |
| 305.761 g/mol | RDKit | |
| 305.758 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN(C=2C(=CC=C(Cl)C2C)C1=O)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16ClNO3/c1-3-21-16(20)12-8-18(10-4-5-10)14-9(2)13(17)7-6-11(14)15(12)19/h6-8,10H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MUQYAFBHOLSOCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 7-chloro-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-3-quinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.3 Ų | RDKit |
| LogP | 3.474920000000002 | RDKit |
| 3.4749 | RDKit | |
| Molar Refractivity | 82.18250000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 305.08187105199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 305.76 g/mol. Edit any field — others recompute live.
