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143880-01-7 | 1-Propanone, 3-hydroxy-1,3-bis(1-methyl-5-nitro-1H-imidazol-2-yl)-
CAS No: 143880-01-7 Catalog No: AG001IJI MDL No:
Product Description
Catalog Number:
AG001IJI
Chemical Name:
1-Propanone, 3-hydroxy-1,3-bis(1-methyl-5-nitro-1H-imidazol-2-yl)-
CAS Number:
143880-01-7
Molecular Formula:
C11H12N6O6
Molecular Weight:
324.2496
IUPAC Name:
3-hydroxy-1,3-bis(1-methyl-5-nitroimidazol-2-yl)propan-1-one
InChI:
InChI=1S/C11H12N6O6/c1-14-8(16(20)21)4-12-10(14)6(18)3-7(19)11-13-5-9(15(11)2)17(22)23/h4-6,18H,3H2,1-2H3
InChI Key:
KYUBFNMIIBOOLB-UHFFFAOYSA-N
SMILES:
OC(c1ncc(n1C)[N+](=O)[O-])CC(=O)c1ncc(n1C)[N+](=O)[O-]
Properties
Complexity:
492
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.082g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
324.253g/mol
Monoisotopic Mass:
324.082g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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