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87992-88-9 | Isoquinolinium, 3,4-dihydro-2-(3-nitrophenyl)-, bromide
CAS No: 87992-88-9 Catalog No: AG004O9M MDL No:
Product Description
Catalog Number:
AG004O9M
Chemical Name:
Isoquinolinium, 3,4-dihydro-2-(3-nitrophenyl)-, bromide
CAS Number:
87992-88-9
Molecular Formula:
C15H13BrN2O2
Molecular Weight:
333.1799
IUPAC Name:
2-(3-nitrophenyl)-3,4-dihydroisoquinolin-2-ium;bromide
InChI:
InChI=1S/C15H13N2O2.BrH/c18-17(19)15-7-3-6-14(10-15)16-9-8-12-4-1-2-5-13(12)11-16;/h1-7,10-11H,8-9H2;1H/q+1;/p-1
InChI Key:
FTGFKHRQGVKROB-UHFFFAOYSA-M
SMILES:
[O-][N+](=O)c1cccc(c1)[N+]1=Cc2c(CC1)cccc2.[Br-]
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.016g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.185g/mol
Monoisotopic Mass:
332.016g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
48.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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