3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
3.4121 -1.1464 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4131 1.1456 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7577 1.1804 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 -1.1797 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 1.1461 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4627 -1.1471 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 -0.0377 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 0.0386 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 -1.1970 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 1.1978 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 -0.0708 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 0.0704 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 -2.1845 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 2.1852 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 2.0360 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4778 1.1771 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 -2.0366 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4767 -1.1793 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 7 2 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
pyrazine-2,5-dicarboxamide
4.2 InChI
InChI=1S/C6H6N4O2/c7-5(11)3-1-9-4(2-10-3)6(8)12/h1-2H,(H2,7,11)(H2,8,12)
4.3 InChIKey
CLLHVSIBXXMHJI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(N=CC(=N1)C(=O)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)