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99758-98-2 | Benzene, 1-(1,1-dimethylethyl)-3-iodo-5-methyl-2,4,6-trinitro-
CAS No: 99758-98-2 Catalog No: AG003W2M MDL No:
Product Description
Catalog Number:
AG003W2M
Chemical Name:
Benzene, 1-(1,1-dimethylethyl)-3-iodo-5-methyl-2,4,6-trinitro-
CAS Number:
99758-98-2
Molecular Formula:
C11H12IN3O6
Molecular Weight:
409.1339
IUPAC Name:
1-tert-butyl-3-iodo-5-methyl-2,4,6-trinitrobenzene
InChI:
InChI=1S/C11H12IN3O6/c1-5-8(13(16)17)6(11(2,3)4)10(15(20)21)7(12)9(5)14(18)19/h1-4H3
InChI Key:
QAAUFXPZYUFXOF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1I)[N+](=O)[O-])C(C)(C)C
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.977g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
409.136g/mol
Monoisotopic Mass:
408.977g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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