3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
1.4670 -1.5837 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 -0.6321 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 0.5626 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 1.3603 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8942 0.3088 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 -1.0162 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 -1.2789 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 -0.2236 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 1.0659 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -0.3646 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 0.2982 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6554 -1.8808 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 1.5492 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 -2.3037 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 -0.4047 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7276 1.9238 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7465 -0.2349 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-oxo-2-(pyridin-2-ylamino)acetic acid
4.2 InChI
InChI=1S/C7H6N2O3/c10-6(7(11)12)9-5-3-1-2-4-8-5/h1-4H,(H,11,12)(H,8,9,10)
4.3 InChIKey
RQLBRIIHVJSCTG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NC(=O)C(=O)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)