3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
16 15 0 0 0 0 0 0 0999 V2000
0.0001 -1.4300 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -1.0625 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 -1.0625 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 0.5970 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1550 0.5969 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 1.1582 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3883 1.1582 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.2003 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 0.1225 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 1.6047 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 1.6045 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 0.9749 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 2.1298 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3861 0.9750 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 2.1299 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,3-dicarbamoylurea
4.2 InChI
InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)
4.3 InChIKey
WNVQBUHCOYRLPA-UHFFFAOYSA-N
4.4 Canonical SMILES
C(=O)(N)NC(=O)NC(=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)