Free Chemical Databases
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[Synonyms]
2,3-Butanediol, dinitrate
2,3-Butylene glycol dinitrate
6423-45-6
[Structure]
[ Properties Computed from Structure]
Molecular Weight 180.11612 [g/mol] Molecular Formula C4H8N2O6 H-Bond Donor 0 H-Bond Acceptor 6 Rotatable Bond Count 3 Exact Mass 180.038236 MonoIsotopic Mass 180.038236 Topological Polar Surface Area 105 Heavy Atom Count 12 Formal Charge 0 Complexity 151 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 3-nitrooxybutan-2-yl nitrate
Canonical SMILES: CC(C(C)O[N+](=O)[O-])O[N+](=O)[O-]
InChI: InChI=1/C4H8N2O6/c1-3(11-5(7)8)4(2)12-6(9)10/h3-4H,1-2H3
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