3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
27 29 0 0 0 0 0 0 0999 V2000
-1.1319 0.3583 2.7102 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 -0.1903 -2.7235 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 2.8800 -0.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1060 0.5335 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 -0.2763 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 0.5484 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 1.9775 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 1.8966 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 0.0495 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4121 -1.6553 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 0.0346 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 -2.1876 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8286 -1.3491 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8988 -0.0714 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 -0.3133 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 -0.5450 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 -0.7870 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 -0.9028 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2869 2.5602 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 2.4173 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 -2.3186 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5416 0.6865 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 -3.2655 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8239 -1.7824 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7369 -0.6415 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 -1.0707 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8849 -1.2718 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2,6-dichlorophenyl)-3H-indol-2-one
4.2 InChI
InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2
4.3 InChIKey
JCICIFOYVSPMHG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)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)