
 2,2-Dimethyl-3-(nitrooxy)propanoic acid

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.0127    1.3380   -0.0177 C   0  0  0  0  0
    1.2318    1.3344    0.8818 C   0  0  0  0  0
    0.8883    0.7481    2.2588 C   0  0  0  0  0
    2.3426    0.5065    0.1985 C   0  0  0  0  0
    3.4686    0.3807    1.0678 O   0  0  0  0  0
    4.5547   -0.2960    0.4626 N   0  0  0  0  0
    4.3804   -0.7393   -0.6746 O   0  0  0  0  0
    5.5366   -0.3745    1.1985 O   0  0  0  0  0
    1.7158    2.7689    1.0283 C   0  0  0  0  0
    2.7208    3.2514    0.5326 O   0  0  0  0  0
    0.8850    3.5454    1.7503 O   0  0  0  0  0
    0.2071    1.7835   -0.9950 H   0  0  0  0  0
   -0.8276    1.9206    0.4270 H   0  0  0  0  0
   -0.3838    0.3210   -0.1854 H   0  0  0  0  0
    0.0405    1.2699    2.7170 H   0  0  0  0  0
    1.7297    0.8335    2.9551 H   0  0  0  0  0
    0.6181   -0.3105    2.1790 H   0  0  0  0  0
    2.6416    0.9895   -0.7416 H   0  0  0  0  0
    1.9553   -0.4962   -0.0267 H   0  0  0  0  0
    1.3093    4.4298    1.7414 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  9  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 20  1  0  0  0
M  CHG  2   6   1   8  -1
M  END

>  <Chemical Name>
2,2-Dimethyl-3-(nitrooxy)propanoic acid

>  <PubChem CID>
10313259

>  <Formula>
C5H9NO5

>  <Molecular Weight>
163.129000

>  <IUPAC Name>
2,2-dimethyl-3-nitrooxypropanoic acid

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C5H9NO5/c1-5(2,4(7)8)3-11-6(9)10/h3H2,1-2H3,(H,7,8)

>  <InChI Key>
AOADQMBSEJVBHG-UHFFFAOYSA-N

