
 5-methyl-1H-pyrrole-3-carboxylic acid

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.9536   -0.0250    0.0078 C   0  0  0  0  0
    2.4347    0.0548    0.0121 C   0  0  0  0  0
    3.2815    1.1431    0.0852 C   0  0  0  0  0
    4.6253    0.6677    0.0525 C   0  0  0  0  0
    4.5405   -0.7105   -0.0405 C   0  0  0  0  0
    3.2193   -1.0694   -0.0639 N   0  0  0  0  0
    5.8591    1.4274    0.1032 C   0  0  0  0  0
    6.9891    0.9609    0.0711 O   0  0  0  0  0
    5.6838    2.7650    0.1937 O   0  0  0  0  0
    0.5067    0.9736    0.0459 H   0  0  0  0  0
    0.5969   -0.5898    0.8750 H   0  0  0  0  0
    0.5973   -0.5214   -0.9004 H   0  0  0  0  0
    2.9739    2.1796    0.1554 H   0  0  0  0  0
    5.3185   -1.4615   -0.0915 H   0  0  0  0  0
    2.8751   -2.0193   -0.1276 H   0  0  0  0  0
    6.6024    3.1001    0.2159 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 16  1  0  0  0
M  END

>  <Chemical Name>
5-methyl-1H-pyrrole-3-carboxylic acid

>  <PubChem CID>
34179172

>  <Formula>
C6H7NO2

>  <Molecular Weight>
125.127000

>  <IUPAC Name>
5-methyl-1H-pyrrole-3-carboxylic acid

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=CN1)C(=O)O

>  <Isomeric SMILES>
CC1=CC(=CN1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)

>  <InChI Key>
COMZOQAWNKVQEZ-UHFFFAOYSA-N

