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89322-58-7 | 2-Pentanone, 3-bromo-5,5,5-trinitro-
CAS No: 89322-58-7 Catalog No: AG003ZKU MDL No:
Product Description
Catalog Number:
AG003ZKU
Chemical Name:
2-Pentanone, 3-bromo-5,5,5-trinitro-
CAS Number:
89322-58-7
Molecular Formula:
C5H6BrN3O7
Molecular Weight:
300.0210
IUPAC Name:
3-bromo-5,5,5-trinitropentan-2-one
InChI:
InChI=1S/C5H6BrN3O7/c1-3(10)4(6)2-5(7(11)12,8(13)14)9(15)16/h4H,2H2,1H3
InChI Key:
KRWOBVXNTFTSRK-UHFFFAOYSA-N
SMILES:
CC(=O)C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])Br
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.939g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
300.021g/mol
Monoisotopic Mass:
298.939g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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