3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
23 22 0 0 0 0 0 0 0999 V2000
-2.3999 -0.5985 -1.7613 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3656 -0.1497 0.9533 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 -1.5423 1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 0.1022 0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 1.3163 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 -0.4475 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 -0.5133 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 2.5025 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 -1.4523 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0363 0.1402 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 3.3759 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 -2.7336 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 1.2681 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 1.3896 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 0.3543 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -0.9044 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 2.6729 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4467 -1.1147 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 1.2199 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 4.2228 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 3.2629 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 -3.4141 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2463 -3.1249 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 17 1 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
4.2 InChI
InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2
4.3 InChIKey
YRMLFORXOOIJDR-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCN(CC=C)C(=O)C(Cl)Cl
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)