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6,7-DIMETHOXY-1(2H)-ISOQUINOLONE , CAS No.16101-63-6
Discover 6,7-DIMETHOXY-1(2H)-ISOQUINOLONE by Aladdin Scientific in for only $451.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
16101-63-6 | 6,7-Dimethoxyisoquinolin-1(2H)-one | 6,7-Dimethoxy-1(2H)-Isoquinolone | 6,7-dimethoxy-2H-isoquinolin-1-one | 6,7-dimethoxy-1,2-dihydroisoquinolin-1-one | MFCD00086979 | 1(2H)-Isoquinolinone, 6,7-dimethoxy- | 2H-Isoquinolin-1-one, 6,7-dimethoxy- | 6,7-Dimetho
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Subclass
Isoquinolones and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Isoquinolones and derivatives
Alternative Parents
Anisoles Pyridinones Alkyl aryl ethers Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoquinolone - Anisole - Phenol ether - Alkyl aryl ether - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
6,7-dimethoxy-2H-isoquinolin-1-one
INCHI
InChI=1S/C11H11NO3/c1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2/h3-6H,1-2H3,(H,12,13)
InChIKey
RSCNYUAUZAUCBZ-UHFFFAOYSA-N
Smiles
COC1=C(C=C2C(=C1)C=CNC2=O)OC
Isomeric SMILES
COC1=C(C=C2C(=C1)C=CNC2=O)OC
Molecular Weight
205.215
Reaxy-Rn
1529918
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1529918&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
205.210 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
205.074 Da
Monoisotopic Mass
205.074 Da
Topological Polar Surface Area
47.600 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
277.000
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
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