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1228-13-3 | 3-Quinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-8-methyl-2-oxo-8-(phenylmethyl)-
CAS No: 1228-13-3 Catalog No: AG000JII MDL No:
Product Description
Catalog Number:
AG000JII
Chemical Name:
3-Quinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-8-methyl-2-oxo-8-(phenylmethyl)-
CAS Number:
1228-13-3
Molecular Formula:
C18H18N2O
Molecular Weight:
278.3483
IUPAC Name:
8-benzyl-8-methyl-2-oxo-1,5,6,7-tetrahydroquinoline-3-carbonitrile
InChI:
InChI=1S/C18H18N2O/c1-18(11-13-6-3-2-4-7-13)9-5-8-14-10-15(12-19)17(21)20-16(14)18/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,20,21)
InChI Key:
LUVWRLOXUSCPAE-UHFFFAOYSA-N
SMILES:
N#Cc1cc2CCCC(c2[nH]c1=O)(C)Cc1ccccc1
NSC Number:
86392
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.142g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.355g/mol
Monoisotopic Mass:
278.142g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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