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116387-40-7 | 3-Pyridinecarboxylic acid, 1,2-dihydro-5-iodo-2-oxo-, methyl ester
CAS No: 116387-40-7 Catalog No: AG000CCS MDL No:MFCD06659597
Product Description
Catalog Number:
AG000CCS
Chemical Name:
3-Pyridinecarboxylic acid, 1,2-dihydro-5-iodo-2-oxo-, methyl ester
CAS Number:
116387-40-7
Molecular Formula:
C7H6INO3
Molecular Weight:
279.0319
MDL Number:
MFCD06659597
IUPAC Name:
methyl 5-iodo-2-oxo-1H-pyridine-3-carboxylate
InChI:
InChI=1S/C7H6INO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
InChI Key:
LGUKGFMYVHZDEB-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(I)c[nH]c1=O
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.939g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.033g/mol
Monoisotopic Mass:
278.939g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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