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120034-05-1 | 3-Pyridinecarboxylic acid, 5-bromo-1,2-dihydro-2-oxo-, methyl ester
CAS No: 120034-05-1 Catalog No: AG000Q59 MDL No:MFCD03844843
Product Description
Catalog Number:
AG000Q59
Chemical Name:
3-Pyridinecarboxylic acid, 5-bromo-1,2-dihydro-2-oxo-, methyl ester
CAS Number:
120034-05-1
Molecular Formula:
C7H6BrNO3
Molecular Weight:
232.0314
MDL Number:
MFCD03844843
IUPAC Name:
methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
InChI:
InChI=1S/C7H6BrNO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
InChI Key:
TXZVFXMZHYRSDN-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Br)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:
230.953g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.033g/mol
Monoisotopic Mass:
230.953g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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