
 diethyl (4-bromobenzylidene)malonate

 34 34  0  0  0  0  0  0  0  0999 V2000
    4.1175   -0.7288   -2.3482 C   0  0  0  0  0
    3.0868   -0.1710   -1.3840 C   0  0  0  0  0
    3.4225    1.1879   -1.0696 O   0  0  0  0  0
    4.1879    1.3584    0.0372 C   0  0  0  0  0
    4.5434    0.4894    0.8198 O   0  0  0  0  0
    4.6179    2.7637    0.1423 C   0  0  0  0  0
    3.7593    3.7930    0.2658 C   0  0  0  0  0
    2.3053    3.6857    0.4146 C   0  0  0  0  0
    1.4596    4.2254   -0.5607 C   0  0  0  0  0
    0.0726    4.1776   -0.3940 C   0  0  0  0  0
   -0.4669    3.5965    0.7525 C   0  0  0  0  0
    0.3660    3.0572    1.7305 C   0  0  0  0  0
    1.7514    3.1021    1.5617 C   0  0  0  0  0
   -2.3417    3.5507    0.9886 Br  0  0  0  0  0
    6.0749    3.0020    0.1362 C   0  0  0  0  0
    6.8694    2.3237   -0.4966 O   0  0  0  0  0
    6.3954    4.0206    0.9788 O   0  0  0  0  0
    7.7981    4.2047    1.2209 C   0  0  0  0  0
    8.2475    3.2835    2.3412 C   0  0  0  0  0
    3.8816   -1.7619   -2.6188 H   0  0  0  0  0
    5.1203   -0.6993   -1.9098 H   0  0  0  0  0
    4.1529   -0.1250   -3.2610 H   0  0  0  0  0
    3.0086   -0.7930   -0.4851 H   0  0  0  0  0
    2.0997   -0.1622   -1.8574 H   0  0  0  0  0
    4.1301    4.8166    0.3056 H   0  0  0  0  0
    1.8703    4.6870   -1.4560 H   0  0  0  0  0
   -0.5746    4.6004   -1.1581 H   0  0  0  0  0
   -0.0498    2.6092    2.6294 H   0  0  0  0  0
    2.3915    2.6923    2.3410 H   0  0  0  0  0
    7.9386    5.2477    1.5221 H   0  0  0  0  0
    8.3869    4.0479    0.3099 H   0  0  0  0  0
    7.6636    3.4711    3.2483 H   0  0  0  0  0
    9.3071    3.4314    2.5669 H   0  0  0  0  0
    8.0890    2.2337    2.0752 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
diethyl (4-bromobenzylidene)malonate

>  <PubChem CID>
367432

>  <Formula>
C14H15BrO4

>  <Molecular Weight>
327.174000

>  <IUPAC Name>
diethyl 2-[(4-bromophenyl)methylidene]propanedioate

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C(=CC1=CC=C(C=C1)Br)C(=O)OCC

>  <Isomeric SMILES>
CCOC(=O)C(=CC1=CC=C(C=C1)Br)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C14H15BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3

>  <InChI Key>
AFYSUDAWCPZFEQ-UHFFFAOYSA-N

