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Home > Nitro Compounds > 89324-42-5
89324-42-5 | 3-Hexyne, 1,1,1,6,6,6-hexanitro-
CAS No: 89324-42-5 Catalog No: AG003YHV MDL No:
Product Description
Catalog Number:
AG003YHV
Chemical Name:
3-Hexyne, 1,1,1,6,6,6-hexanitro-
CAS Number:
89324-42-5
Molecular Formula:
C6H4N6O12
Molecular Weight:
352.1290
IUPAC Name:
1,1,1,6,6,6-hexanitrohex-3-yne
InChI:
InChI=1S/C6H4N6O12/c13-7(14)5(8(15)16,9(17)18)3-1-2-4-6(10(19)20,11(21)22)12(23)24/h3-4H2
InChI Key:
OBIAIVXZAJOLPQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
538
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.989g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
352.128g/mol
Monoisotopic Mass:
351.989g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
275A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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