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Home > Nitro Compounds > 876547-50-1
876547-50-1 | 2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-nitrobenzonitrile
CAS No: 876547-50-1 Catalog No: AG00J94N MDL No:MFCD05365592
Product Description
Catalog Number:
AG00J94N
Chemical Name:
2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-nitrobenzonitrile
CAS Number:
876547-50-1
Molecular Formula:
C16H13N3O2
Molecular Weight:
279.2933
MDL Number:
MFCD05365592
IUPAC Name:
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile
InChI:
InChI=1S/C16H13N3O2/c17-10-14-9-15(19(20)21)5-6-16(14)18-8-7-12-3-1-2-4-13(12)11-18/h1-6,9H,7-8,11H2
InChI Key:
AGFIEOCGWKGFCF-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1N1CCc2c(C1)cccc2)[N+](=O)[O-]
Properties
Complexity:
439
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.101g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.299g/mol
Monoisotopic Mass:
279.101g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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