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94781-88-1 | 2-Pyridinecarboxylic acid, 6-bromo-, 1-oxide
CAS No: 94781-88-1 Catalog No: AG0068F9 MDL No:
Product Description
Catalog Number:
AG0068F9
Chemical Name:
2-Pyridinecarboxylic acid, 6-bromo-, 1-oxide
CAS Number:
94781-88-1
Molecular Formula:
C6H4BrNO3
Molecular Weight:
218.0049
IUPAC Name:
6-bromo-1-oxidopyridin-1-ium-2-carboxylic acid
InChI:
InChI=1S/C6H4BrNO3/c7-5-3-1-2-4(6(9)10)8(5)11/h1-3H,(H,9,10)
InChI Key:
ZXBIBRPCYDINDH-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc([n+]1[O-])Br
Properties
Complexity:
164
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.937g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.006g/mol
Monoisotopic Mass:
216.937g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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