
 2-methoxy-N-[2-(3-methyl-4-nitro-5-isoxazolyl)vinyl]aniline

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.3977    2.1270    3.0676 C   0  0  0  0  0
    3.9212    0.8046    2.6470 C   0  0  0  0  0
    3.2587   -0.2979    2.9994 N   0  0  0  0  0
    3.9560   -1.3465    2.4591 O   0  0  0  0  0
    5.0649   -0.9141    1.7555 C   0  0  0  0  0
    5.0705    0.4742    1.8807 C   0  0  0  0  0
    6.0234    1.3891    1.3311 N   0  0  0  0  0
    7.0101    0.9235    0.7502 O   0  0  0  0  0
    5.7944    2.5957    1.4822 O   0  0  0  0  0
    5.9276   -1.8308    1.0784 C   0  0  0  0  0
    5.5899   -3.1250    0.9738 C   0  0  0  0  0
    6.2889   -4.1152    0.3387 N   0  0  0  0  0
    5.9499   -5.4771    0.1600 C   0  0  0  0  0
    4.8200   -6.0661    0.7455 C   0  0  0  0  0
    4.5151   -7.4119    0.5298 C   0  0  0  0  0
    5.3390   -8.1921   -0.2734 C   0  0  0  0  0
    6.4686   -7.6303   -0.8691 C   0  0  0  0  0
    6.7746   -6.2790   -0.6656 C   0  0  0  0  0
    7.8691   -5.6406   -1.2070 O   0  0  0  0  0
    8.4873   -6.2813   -2.3173 C   0  0  0  0  0
    4.1308    2.6559    3.6842 H   0  0  0  0  0
    2.4802    2.0250    3.6578 H   0  0  0  0  0
    3.1593    2.7417    2.1938 H   0  0  0  0  0
    6.8519   -1.4821    0.6303 H   0  0  0  0  0
    4.6585   -3.4666    1.4143 H   0  0  0  0  0
    7.1580   -3.8632   -0.1291 H   0  0  0  0  0
    4.1559   -5.4958    1.3859 H   0  0  0  0  0
    3.6349   -7.8466    0.9956 H   0  0  0  0  0
    5.1041   -9.2414   -0.4325 H   0  0  0  0  0
    7.0945   -8.2744   -1.4764 H   0  0  0  0  0
    7.7657   -6.4616   -3.1214 H   0  0  0  0  0
    8.9840   -7.2087   -2.0150 H   0  0  0  0  0
    9.2576   -5.6077   -2.7047 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 31  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
M  CHG  2   7   1   9  -1
M  END

>  <Chemical Name>
2-methoxy-N-[2-(3-methyl-4-nitro-5-isoxazolyl)vinyl]aniline

>  <PubChem CID>
5706892

>  <Formula>
C13H13N3O4

>  <Molecular Weight>
275.264000

>  <IUPAC Name>
2-methoxy-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NOC(=C1[N+](=O)[O-])C=CNC2=CC=CC=C2OC

>  <Isomeric SMILES>
CC1=NOC(=C1[N+](=O)[O-])/C=C/NC2=CC=CC=C2OC

>  <InChI Std. ID>
InChI=1S/C13H13N3O4/c1-9-13(16(17)18)12(20-15-9)7-8-14-10-5-3-4-6-11(10)19-2/h3-8,14H,1-2H3/b8-7+

>  <InChI Key>
BLZRKDPBFKODLJ-BQYQJAHWSA-N

