| Canonical Smiles | COC1=C2C(=C(C=C1)Cl)C(=O)C(=CN2)C(=O)O |
|---|---|
| IUPAC Name | 5-chloro-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid |
| InChIKey | MIHXPACQQGMJDI-UHFFFAOYSA-N |
| INCHI | 1S/C11H8ClNO4/c1-17-7-3-2-6(12)8-9(7)13-4-5(10(8)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16) |
| Molecular Weight | 253.64 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Quinoline carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinoline carboxylic acids |
| Alternative Parents | Chloroquinolines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Anisoles Alkyl aryl ethers Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoline-3-carboxylic acid - Dihydroquinolone - Haloquinoline - Chloroquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Anisole - Alkyl aryl ether - Benzenoid - Aryl chloride - Pyridine - Aryl halide - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. |
| External Descriptors | Not available |
| Molecular Weight | 253.640 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 253.014 Da |
| Monoisotopic Mass | 253.014 Da |
| Topological Polar Surface Area | 75.600 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 382.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
