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Molecule
Methyl 1,4-Dihydro-7-Methoxy-4-Oxo-6-Quinolinecarboxylate
CAS: 205448-65-3 · C12H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 205448-65-3
- Molecular Formula
- C12H11NO4
- Molecular Mass
- 233.22 g/mol
Identifiers
CAS Registry Number
205448-65-3
SMILES
COC(=O)c1cc2c(=O)cc[nH]c2cc1OC
InChI Key
TYKSVPGCVLNVIO-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO4/c1-16-11-6-9-7(10(14)3-4-13-9)5-8(11)12(15)17-2/h3-6H,1-2H3,(H,13,14)
Names and Synonyms
- Methyl 1,4-Dihydro-7-Methoxy-4-Oxo-6-Quinolinecarboxylate Synonym
- 6-Quinolinecarboxylic acid, 1,4-dihydro-7-methoxy-4-oxo-, methyl ester Synonym
- Methyl 1,4-dihydro-7-methoxy-4-oxo-6-quinolinecarboxylate Synonym
- 7-Methoxy-6-(methoxycarbonyl)-1,4-dihydroquinolin-4-one Synonym
- Methyl 7-methoxy-4-oxo-1,4-dihydroquinoline-6-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.22 g/mol | CAS Common Chemistry |
| 233.223 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C2C(=O)C=CNC2=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO4/c1-16-11-6-9-7(10(14)3-4-13-9)5-8(11)12(15)17-2/h3-6H,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=TYKSVPGCVLNVIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 1,4-dihydro-7-methoxy-4-oxo-6-quinolinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.39 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 1.3233 | RDKit |
| Molar Refractivity | 62.46020000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 233.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 233.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO4.
