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70862-27-0 | Benzene, 1,3,5-trinitro-2-(3,3,3-trinitropropyl)-
CAS No: 70862-27-0 Catalog No: AG005FTI MDL No:
Product Description
Catalog Number:
AG005FTI
Chemical Name:
Benzene, 1,3,5-trinitro-2-(3,3,3-trinitropropyl)-
CAS Number:
70862-27-0
Molecular Formula:
C9H6N6O12
Molecular Weight:
390.1769
IUPAC Name:
1,3,5-trinitro-2-(3,3,3-trinitropropyl)benzene
InChI:
InChI=1S/C9H6N6O12/c16-10(17)5-3-7(11(18)19)6(8(4-5)12(20)21)1-2-9(13(22)23,14(24)25)15(26)27/h3-4H,1-2H2
InChI Key:
DBYVHTFLRDAMIT-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
602
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
390.004g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
390.177g/mol
Monoisotopic Mass:
390.004g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
275A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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