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1225-97-4 | 3-Quinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-2-oxo-8-(phenylmethyl)-
CAS No: 1225-97-4 Catalog No: AG0017C5 MDL No:
Product Description
Catalog Number:
AG0017C5
Chemical Name:
3-Quinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-2-oxo-8-(phenylmethyl)-
CAS Number:
1225-97-4
Molecular Formula:
C17H16N2O
Molecular Weight:
264.3217
IUPAC Name:
8-benzyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
InChI:
InChI=1S/C17H16N2O/c18-11-15-10-14-8-4-7-13(16(14)19-17(15)20)9-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9H2,(H,19,20)
InChI Key:
WLIIXTISFOWIEO-UHFFFAOYSA-N
SMILES:
N#Cc1cc2CCCC(c2[nH]c1=O)Cc1ccccc1
NSC Number:
86391
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.126g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
264.328g/mol
Monoisotopic Mass:
264.126g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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