
 3-Methyl-5-nitro-1H-indole-2-carboxylic acid

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.8969   -0.1210   -0.0252 C   0  0  0  0  0
    2.3873   -0.0862   -0.0109 C   0  0  0  0  0
    3.1761    1.0592   -0.0009 C   0  0  0  0  0
    4.4875    0.6442    0.0112 N   0  0  0  0  0
    4.5755   -0.7255    0.0085 C   0  0  0  0  0
    3.2706   -1.2155   -0.0058 C   0  0  0  0  0
    3.0754   -2.6129   -0.0120 C   0  0  0  0  0
    4.2009   -3.4552   -0.0035 C   0  0  0  0  0
    5.4995   -2.9342    0.0112 C   0  0  0  0  0
    5.7061   -1.5518    0.0173 C   0  0  0  0  0
    4.0067   -4.9111   -0.0101 N   0  0  0  0  0
    5.0177   -5.6286    0.0036 O   0  0  0  0  0
    2.8438   -5.3397   -0.0291 O   0  0  0  0  0
    2.7817    2.4411   -0.0023 C   0  0  0  0  0
    1.6554    2.9108   -0.0133 O   0  0  0  0  0
    3.8644    3.2494    0.0106 O   0  0  0  0  0
    0.5145   -1.1459   -0.0159 H   0  0  0  0  0
    0.5129    0.3713   -0.9245 H   0  0  0  0  0
    0.4946    0.3933    0.8536 H   0  0  0  0  0
    5.2723    1.2824    0.0204 H   0  0  0  0  0
    2.0670   -3.0174   -0.0233 H   0  0  0  0  0
    6.3680   -3.5908    0.0178 H   0  0  0  0  0
    6.7109   -1.1397    0.0285 H   0  0  0  0  0
    3.4593    4.1423    0.0080 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 23  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 24  1  0  0  0
M  CHG  2  11   1  13  -1
M  END

>  <Chemical Name>
3-Methyl-5-nitro-1H-indole-2-carboxylic acid

>  <PubChem CID>
1078087

>  <Formula>
C10H8N2O4

>  <Molecular Weight>
220.184000

>  <IUPAC Name>
3-methyl-5-nitro-1H-indole-2-carboxylic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])C(=O)O

>  <Isomeric SMILES>
CC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])C(=O)O

>  <InChI Std. ID>
InChI=1S/C10H8N2O4/c1-5-7-4-6(12(15)16)2-3-8(7)11-9(5)10(13)14/h2-4,11H,1H3,(H,13,14)

>  <InChI Key>
BUWLROXHVDVDKY-UHFFFAOYSA-N

