3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 17 0 1 0 0 0 0 0999 V2000
1.9775 -1.0889 0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -0.7708 -0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7635 -0.8452 0.6220 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 1.7690 1.2791 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 -0.6097 -1.3235 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 2.1163 -0.8596 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -0.1371 -0.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0347 1.3375 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -0.6779 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0984 -1.0932 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 -0.3095 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 -1.1599 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7701 1.1293 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 2.7452 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 -0.2463 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -0.9261 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 -1.6456 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5691 3.0743 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
10 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-amino-2-formamido-3-iminopropanamide
4.2 InChI
InChI=1S/C4H8N4O2/c5-3(6)2(4(7)10)8-1-9/h1-2H,(H3,5,6)(H2,7,10)(H,8,9)
4.3 InChIKey
INDXUJXNSGYMEE-UHFFFAOYSA-N
4.4 Canonical SMILES
C(=O)NC(C(=N)N)C(=O)N
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)