3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
2.4265 0.6771 0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -1.0110 2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 0.9990 -1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 -1.1274 -0.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 -2.1245 -1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9004 1.1871 1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 0.0599 0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4797 -0.1941 -0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 -1.2497 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7221 -0.5824 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1128 -0.7340 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 0.2744 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2634 0.5611 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 0.6539 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 -0.0966 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 -0.0456 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 1.9548 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 2.0331 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6734 -1.4280 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 0.2008 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 2.6907 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 -1.8315 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6256 -0.8669 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2178 -0.9703 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4244 -2.3390 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8259 -1.3250 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6187 0.0433 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9771 -1.1804 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 2.5002 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 2.6283 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 3.7761 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5049 -2.7545 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6330 -0.8493 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 16 2 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 28 1 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 31 1 0 0 0 0
22 23 2 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)benzoate
4.2 InChI
InChI=1S/C15H10N2O6/c18-11-4-5-12(19)16(11)10-3-1-2-9(8-10)15(22)23-17-13(20)6-7-14(17)21/h1-5,8H,6-7H2
4.3 InChIKey
LLXVXPPXELIDGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)OC(=O)C2=CC(=CC=C2)N3C(=O)C=CC3=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)