
 2,6-Di-tert-butyl-4-nitrophenol

 39 39  0  0  0  0  0  0  0  0999 V2000
    3.1184   -0.9685   -1.3006 C   0  0  0  0  0
    2.6158   -0.2637   -0.0211 C   0  0  0  0  0
    1.0702   -0.4053   -0.0308 C   0  0  0  0  0
    3.1018   -1.0338    1.2270 C   0  0  0  0  0
    3.1056    1.2068    0.0090 C   0  0  0  0  0
    2.1844    2.2690    0.0004 C   0  0  0  0  0
    2.6185    3.6004   -0.0009 C   0  0  0  0  0
    3.9838    3.9116    0.0030 C   0  0  0  0  0
    4.9580    2.8976    0.0104 C   0  0  0  0  0
    4.4803    1.5606    0.0238 C   0  0  0  0  0
    5.4013    0.5506    0.0466 O   0  0  0  0  0
    6.4669    3.2519   -0.0147 C   0  0  0  0  0
    7.1402    2.6598   -1.2729 C   0  0  0  0  0
    6.7477    4.7779   -0.0577 C   0  0  0  0  0
    7.1736    2.7272    1.2547 C   0  0  0  0  0
    1.6262    4.6873   -0.0136 N   0  0  0  0  0
    2.0459    5.8535   -0.0118 O   0  0  0  0  0
    0.4267    4.3753   -0.0207 O   0  0  0  0  0
    4.2083   -1.0492   -1.3416 H   0  0  0  0  0
    2.7954   -0.4290   -2.1989 H   0  0  0  0  0
    2.7259   -1.9903   -1.3674 H   0  0  0  0  0
    0.6246    0.0687   -0.9132 H   0  0  0  0  0
    0.6188    0.0367    0.8654 H   0  0  0  0  0
    0.7688   -1.4599   -0.0522 H   0  0  0  0  0
    4.1810   -1.2049    1.2293 H   0  0  0  0  0
    2.6386   -2.0263    1.2838 H   0  0  0  0  0
    2.8467   -0.4953    2.1471 H   0  0  0  0  0
    1.1150    2.0769   -0.0126 H   0  0  0  0  0
    4.2725    4.9591   -0.0071 H   0  0  0  0  0
    5.5718    0.3701    0.9873 H   0  0  0  0  0
    7.1368    1.5664   -1.2841 H   0  0  0  0  0
    8.1904    2.9683   -1.3398 H   0  0  0  0  0
    6.6355    2.9995   -2.1851 H   0  0  0  0  0
    6.3475    5.2878    0.8266 H   0  0  0  0  0
    6.3169    5.2442   -0.9514 H   0  0  0  0  0
    7.8253    4.9822   -0.0812 H   0  0  0  0  0
    6.6585    3.0657    2.1613 H   0  0  0  0  0
    8.2086    3.0862    1.3072 H   0  0  0  0  0
    7.2289    1.6366    1.2919 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 11 30  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
M  CHG  2  16   1  18  -1
M  END

>  <Chemical Name>
2,6-Di-tert-butyl-4-nitrophenol

>  <PubChem CID>
69765

>  <Formula>
C14H21NO3

>  <Molecular Weight>
251.326000

>  <IUPAC Name>
2,6-ditert-butyl-4-nitrophenol

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

>  <InChI Key>
FCGKUUOTWLWJHE-UHFFFAOYSA-N

