Marvin  09040914462D          

 20 21  0  0  0  0            999 V2000
   -3.3340    0.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630    0.1736    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3341   -2.3014    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.4774   -0.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7630    0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -2.7139    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6196   -2.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    1.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    0.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
  1 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  4   8   1   9   1  10  -1  12  -1
M  END
> <ID>
CHEBI:53085

> <NAME>
N-(2,4-dinitrophenyl)proline

> <DEFINITION>
A proline derivative having a 2,4-dinitrophenyl substituent on nitrogen.

> <STAR>
3

> <SYNONYM>
DNP-Pro

> <IUPAC_NAME>
1-(2,4-dinitrophenyl)proline

> <FORMULA>
C11H11N3O6

> <MASS>
281.22150

> <MONOISOTOPIC_MASS>
281.06479

> <CHARGE>
0

> <SMILES>
OC(=O)C1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O

> <INCHI>
InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)

> <INCHIKEY>
MVZXUWLTGGBNHL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
93596

> <PUBMED_CITATION>
14500876; 23509012

$$$$