| Canonical Smiles | COC(=O)C=CC1=CC2=CC=CC=C2N=C1 |
|---|---|
| IUPAC Name | methyl (E)-3-quinolin-3-ylprop-2-enoate |
| InChIKey | GVXTZYRMZZIIKT-VOTSOKGWSA-N |
| INCHI | 1S/C13H11NO2/c1-16-13(15)7-6-10-8-11-4-2-3-5-12(11)14-9-10/h2-9H,1H3/b7-6+ |
| Isomeric SMILES | COC(=O)/C=C/C1=CC2=CC=CC=C2N=C1 |
| PubChem CID | 1491214 |
| Molecular Weight | 213.24 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinolines and derivatives |
| Alternative Parents | Fatty acid esters Pyridines and derivatives Benzenoids Methyl esters Heteroaromatic compounds Enoate esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoline - Fatty acid ester - Pyridine - Benzenoid - Fatty acyl - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. |
| External Descriptors | Not available |
| Molecular Weight | 213.230 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 213.079 Da |
| Monoisotopic Mass | 213.079 Da |
| Topological Polar Surface Area | 39.200 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 275.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
