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88566-70-5 | 3-Pyridinecarbonitrile, 2-[(4-nitrophenyl)thio]-5-(tribromomethyl)-
CAS No: 88566-70-5 Catalog No: AG004BTB MDL No:
Product Description
Catalog Number:
AG004BTB
Chemical Name:
3-Pyridinecarbonitrile, 2-[(4-nitrophenyl)thio]-5-(tribromomethyl)-
CAS Number:
88566-70-5
Molecular Formula:
C13H6Br3N3O2S
Molecular Weight:
507.9826
IUPAC Name:
2-(4-nitrophenyl)sulfanyl-5-(tribromomethyl)pyridine-3-carbonitrile
InChI:
InChI=1S/C13H6Br3N3O2S/c14-13(15,16)9-5-8(6-17)12(18-7-9)22-11-3-1-10(2-4-11)19(20)21/h1-5,7H
InChI Key:
TZIPRJPEBDAPQG-UHFFFAOYSA-N
SMILES:
N#Cc1cc(cnc1Sc1ccc(cc1)[N+](=O)[O-])C(Br)(Br)Br
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
506.771g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
507.982g/mol
Monoisotopic Mass:
504.773g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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