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Home > Quinoline > 849549-26-4
849549-26-4 | 3-Isoquinolinecarbonitrile, 1,2-dihydro-6-methoxy-1-oxo-4-phenyl-
CAS No: 849549-26-4 Catalog No: AG0052VO MDL No:
Product Description
Catalog Number:
AG0052VO
Chemical Name:
3-Isoquinolinecarbonitrile, 1,2-dihydro-6-methoxy-1-oxo-4-phenyl-
CAS Number:
849549-26-4
Molecular Formula:
C17H12N2O2
Molecular Weight:
276.2894
IUPAC Name:
6-methoxy-1-oxo-4-phenyl-2H-isoquinoline-3-carbonitrile
InChI:
InChI=1S/C17H12N2O2/c1-21-12-7-8-13-14(9-12)16(11-5-3-2-4-6-11)15(10-18)19-17(13)20/h2-9H,1H3,(H,19,20)
InChI Key:
TVUAYFVGQJIYGX-UHFFFAOYSA-N
SMILES:
N#Cc1[nH]c(=O)c2c(c1c1ccccc1)cc(cc2)OC
Properties
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.09g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.295g/mol
Monoisotopic Mass:
276.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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