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88302-01-6 | 3-Pyridinecarbonitrile, 1,2-dihydro-2-oxo-5-(1-oxobutyl)-6-propyl-
CAS No: 88302-01-6 Catalog No: AG0048QL MDL No:
Product Description
Catalog Number:
AG0048QL
Chemical Name:
3-Pyridinecarbonitrile, 1,2-dihydro-2-oxo-5-(1-oxobutyl)-6-propyl-
CAS Number:
88302-01-6
Molecular Formula:
C13H16N2O2
Molecular Weight:
232.2783
IUPAC Name:
5-butanoyl-2-oxo-6-propyl-1H-pyridine-3-carbonitrile
InChI:
InChI=1S/C13H16N2O2/c1-3-5-11-10(12(16)6-4-2)7-9(8-14)13(17)15-11/h7H,3-6H2,1-2H3,(H,15,17)
InChI Key:
REHIUJIQVNHXPH-UHFFFAOYSA-N
SMILES:
CCCC(=O)c1cc(C#N)c(=O)[nH]c1CCC
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.121g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.283g/mol
Monoisotopic Mass:
232.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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