
 87394-56-7

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.6974    1.2885    0.4025 C   0  0  0  0  0
   -0.7834    1.1317   -0.0202 C   0  0  0  0  0
   -0.9083    0.0572   -1.0288 N   0  0  0  0  0
   -0.3452   -1.2191   -0.5410 C   0  0  0  0  0
    1.1305   -1.0142   -0.1239 C   0  0  0  0  0
    1.3068    0.0372    0.9038 N   0  0  0  0  0
   -2.2505   -0.0689   -1.4500 C   0  0  0  0  0
   -2.7617    0.7426   -2.4788 C   0  0  0  0  0
   -4.0986    0.6101   -2.8598 C   0  0  0  0  0
   -4.9002   -0.3242   -2.2182 C   0  0  0  0  0
   -4.3283   -1.0929   -1.2227 C   0  0  0  0  0
   -3.0385   -0.9848   -0.8321 N   0  0  0  0  0
   -1.6935    1.9913   -3.4340 Br  0  0  0  0  0
    1.2868    1.6548   -0.4473 H   0  0  0  0  0
    0.7688    2.0491    1.1877 H   0  0  0  0  0
   -1.1317    2.0926   -0.4159 H   0  0  0  0  0
   -1.3897    0.8980    0.8662 H   0  0  0  0  0
   -0.9019   -1.5985    0.3266 H   0  0  0  0  0
   -0.3844   -1.9755   -1.3344 H   0  0  0  0  0
    1.5281   -1.9560    0.2701 H   0  0  0  0  0
    1.7340   -0.7579   -1.0036 H   0  0  0  0  0
    0.7891   -0.2518    1.7341 H   0  0  0  0  0
   -4.5136    1.2211   -3.6562 H   0  0  0  0  0
   -5.9408   -0.4545   -2.4930 H   0  0  0  0  0
   -4.9084   -1.8430   -0.6924 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
M  END

>  <Chemical Name>
87394-56-7

>  <PubChem CID>
13298529

>  <Formula>
C9H12BrN3

>  <Molecular Weight>
242.120000

>  <IUPAC Name>
1-(3-bromopyridin-2-yl)piperazine

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1)C2=C(C=CC=N2)Br

>  <Isomeric SMILES>
C1CN(CCN1)C2=C(C=CC=N2)Br

>  <InChI Std. ID>
InChI=1S/C9H12BrN3/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2

>  <InChI Key>
KYMBSIUPQJYAFF-UHFFFAOYSA-N

