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1021298-68-9,MFCD28133450
Catalog No.:AA0006LZ
1021298-68-9 | 2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzonitrile
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Technical Information
Catalog Number:
AA0006LZ
Chemical Name:
2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzonitrile
CAS Number:
1021298-68-9
Molecular Formula:
C16H10FN3O
Molecular Weight:
279.2685
MDL Number:
MFCD28133450
IUPAC Name:
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzonitrile
InChI:
InChI=1S/C16H10FN3O/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(21)20-19-15/h1-7H,8H2,(H,20,21)
InChI Key:
LCPWJQRZOHAMOZ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
Properties
Computed Properties
 
Complexity:
495  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.081g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
279.274g/mol
Monoisotopic Mass:
279.081g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
65.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  

Synonyms
 
1021298-68-9 
2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzonitrile 
AC-29314 
AK203043 
DS-10313 
SY047477 
MFCD28133450 (95%) 
5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzonitrile 
ACN-036808 
2-Fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzonitrile 
2-Fluoro-5-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzonitrile 
SCHEMBL2473519 
KS-00000TFJ 
LCPWJQRZOHAMOZ-UHFFFAOYSA-N 
MFCD28133450 
AKOS027253282 
ZINC139835897 
Literature
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