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1167056-52-1 | 2-Pyridinecarboxylic acid, 3-methyl-4-nitro-, methyl ester, 1-oxide
CAS No: 1167056-52-1 Catalog No: AG000D46 MDL No:
Product Description
Catalog Number:
AG000D46
Chemical Name:
2-Pyridinecarboxylic acid, 3-methyl-4-nitro-, methyl ester, 1-oxide
CAS Number:
1167056-52-1
Molecular Formula:
C8H8N2O5
Molecular Weight:
212.1595
IUPAC Name:
methyl 3-methyl-4-nitro-1-oxidopyridin-1-ium-2-carboxylate
InChI:
InChI=1S/C8H8N2O5/c1-5-6(10(13)14)3-4-9(12)7(5)8(11)15-2/h3-4H,1-2H3
InChI Key:
TUWWEHHZZMCXIS-UHFFFAOYSA-N
SMILES:
COC(=O)c1[n+]([O-])ccc(c1C)[N+](=O)[O-]
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.043g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
212.161g/mol
Monoisotopic Mass:
212.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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