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4-Allyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine , CAS No.1228665-89-1
Basic Description
Synonyms
5-fluoro-4-prop-2-enyl-1H-pyrrolo[2,3-b]pyridine | 5-fluoro-4-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine | AKOS006333306 | DTXSID60678421 | 4-Allyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine | 1228665-89-1 | MFCD16628248 | 4-Allyl-5-fluoro-1H-pyrrolo[2,3-b]pyridi
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolopyridines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolopyridines
Alternative Parents
Pyridines and derivatives Aryl fluorides Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrrolopyridine - Pyridine - Aryl halide - Aryl fluoride - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
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
5-fluoro-4-prop-2-enyl-1H-pyrrolo[2,3-b]pyridine
INCHI
InChI=1S/C10H9FN2/c1-2-3-7-8-4-5-12-10(8)13-6-9(7)11/h2,4-6H,1,3H2,(H,12,13)
InChIKey
HEFTUUKTEVFJJF-UHFFFAOYSA-N
Smiles
C=CCC1=C2C=CNC2=NC=C1F
Isomeric SMILES
C=CCC1=C2C=CNC2=NC=C1F
WGK Germany
3
PubChem CID
49761617
Molecular Weight
176.19
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
176.190 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
176.075 Da
Monoisotopic Mass
176.075 Da
Topological Polar Surface Area
28.700 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
195.000
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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