3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 18 0 0 0 0 0 0 0999 V2000
1.9589 0.5819 -0.0324 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4279 0.5634 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -0.2194 -1.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 1.9517 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 1.0955 0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 0.7542 -1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 -2.5737 -0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 -0.6847 0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -1.9137 0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 -0.5674 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 0.2948 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 0.7175 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 -0.2386 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 -1.5127 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6806 1.2148 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -0.1126 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 1.1518 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 0.2284 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 1.3852 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 10 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 12 2 0 0 0 0
7 9 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[nitroso(phosphonomethyl)amino]acetic acid
4.2 InChI
InChI=1S/C3H7N2O6P/c6-3(7)1-5(4-8)2-12(9,10)11/h1-2H2,(H,6,7)(H2,9,10,11)
4.3 InChIKey
BJYYBQPCMQGLLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C(C(=O)O)N(CP(=O)(O)O)N=O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)