
 1-cyclobutyl-1H-benzotriazole-5-carboxylic acid

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1661   -2.4950    0.9348 C   0  0  0  0  0
   -1.1687   -1.8208    0.5844 C   0  0  0  0  0
   -0.4260   -0.8730   -0.3945 C   0  0  0  0  0
    0.8835   -1.2772    0.3360 C   0  0  0  0  0
   -0.4487   -1.3208   -1.7685 N   0  0  0  0  0
   -0.6006   -0.4889   -2.8553 C   0  0  0  0  0
   -0.5844   -1.3758   -3.9286 C   0  0  0  0  0
   -0.7246   -0.8938   -5.2369 C   0  0  0  0  0
   -0.8709    0.4894   -5.4266 C   0  0  0  0  0
   -0.8743    1.3645   -4.3295 C   0  0  0  0  0
   -0.7409    0.8942   -3.0170 C   0  0  0  0  0
   -1.0246    1.0719   -6.7816 C   0  0  0  0  0
   -1.1299    2.2573   -7.0381 O   0  0  0  0  0
   -1.0464    0.1412   -7.7504 O   0  0  0  0  0
   -0.4194   -2.6532   -3.4707 N   0  0  0  0  0
   -0.3274   -2.6088   -2.1488 N   0  0  0  0  0
    0.3409   -2.6656    2.0006 H   0  0  0  0  0
    0.3512   -3.4305    0.3961 H   0  0  0  0  0
   -1.6183   -1.2890    1.4320 H   0  0  0  0  0
   -1.9318   -2.4804    0.1600 H   0  0  0  0  0
   -0.6697    0.1873   -0.2760 H   0  0  0  0  0
    1.7527   -1.5033   -0.2892 H   0  0  0  0  0
    1.1921   -0.5442    1.0918 H   0  0  0  0  0
   -0.7152   -1.5897   -6.0688 H   0  0  0  0  0
   -0.9839    2.4367   -4.4951 H   0  0  0  0  0
   -0.7443    1.5802   -2.1761 H   0  0  0  0  0
   -1.1576    0.6572   -8.5765 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 21  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
M  END

>  <Chemical Name>
1-cyclobutyl-1H-benzotriazole-5-carboxylic acid

>  <PubChem CID>
10330955

>  <Formula>
C11H11N3O2

>  <Molecular Weight>
217.228000

>  <IUPAC Name>
1-cyclobutylbenzotriazole-5-carboxylic acid

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=N2

>  <Isomeric SMILES>
C1CC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=N2

>  <InChI Std. ID>
InChI=1S/C11H11N3O2/c15-11(16)7-4-5-10-9(6-7)12-13-14(10)8-2-1-3-8/h4-6,8H,1-3H2,(H,15,16)

>  <InChI Key>
AXVQLRLVZFXROW-UHFFFAOYSA-N

