Free Chemical Databases
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[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 251.07454 [g/mol] Molecular Formula C8H11BrO4 XLogP 1.8 H-Bond Donor 0 H-Bond Acceptor 4 Rotatable Bond Count 6 Exact Mass 249.984071 MonoIsotopic Mass 249.984071 Topological Polar Surface Area 52.6 Heavy Atom Count 13 Formal Charge 0 Complexity 222 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: diethyl 2-bromobut-2-enedioate
Canonical SMILES: CCOC(=O)C=C(C(=O)OCC)Br
InChI: InChI=1/C8H11BrO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5H,3-4H2,1-2H3
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