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79078-31-2 | Pyridine,2-bromomethyl-4-nitro-, 1-oxide (9CI)
CAS No: 79078-31-2 Catalog No: AG0053VI MDL No:
Product Description
Catalog Number:
AG0053VI
Chemical Name:
Pyridine,2-bromomethyl-4-nitro-, 1-oxide (9CI)
CAS Number:
79078-31-2
Molecular Formula:
C6H5BrN2O3
Molecular Weight:
233.0195
IUPAC Name:
2-(bromomethyl)-4-nitro-1-oxidopyridin-1-ium
InChI:
InChI=1S/C6H5BrN2O3/c7-4-6-3-5(9(11)12)1-2-8(6)10/h1-3H,4H2
InChI Key:
DAAPWWCPWYUAEI-UHFFFAOYSA-N
SMILES:
BrCc1cc(cc[n+]1[O-])[N+](=O)[O-]
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.948g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.021g/mol
Monoisotopic Mass:
231.948g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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