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6-(4-Fluorophenyl)-1,2-dihydro-2-oxopyridine-3-carbonitrile , CAS No.31755-80-3
Basic Description
Synonyms
31755-80-3 | 6-(4-Fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile | 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carbonitrile | 6-(4-fluorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile | 6-(4-Fluorophenyl)-1,2-dihydro-2-oxopyridine-3-carbonitrile | 6-(4-fluorop
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Phenylpyridines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyridines
Alternative Parents
3-pyridinecarbonitriles Pyridinones Fluorobenzenes Dihydropyridines Aryl fluorides Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-phenylpyridine - 3-pyridinecarbonitrile - Dihydropyridine - Fluorobenzene - Halobenzene - Pyridinone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydropyridine - Heteroaromatic compound - Lactam - Azacycle - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
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-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
INCHI
InChI=1S/C12H7FN2O/c13-10-4-1-8(2-5-10)11-6-3-9(7-14)12(16)15-11/h1-6H,(H,15,16)
InChIKey
PYJGVVJYSZCUCO-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C2=CC=C(C(=O)N2)C#N)F
Isomeric SMILES
C1=CC(=CC=C1C2=CC=C(C(=O)N2)C#N)F
Molecular Weight
214.2
Reaxy-Rn
397688
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=397688&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
214.190 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
214.054 Da
Monoisotopic Mass
214.054 Da
Topological Polar Surface Area
52.900 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
408.000
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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