Monomers
2-benzyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
Identifiers
IUPAC name
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
InchI
InChI=1S/C16H15NO2/c18-15-13-11-6-7-12(8-11)14(13)16(19)17(15)9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2
InchI Key
QKZKKFXTPSCYQI-UHFFFAOYSA-N
SMILES
O=C1C2C3C=CC(C2C(=O)N1Cc1ccccc1)C3
Canonical SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)CC4=CC=CC=C4
Isomeric SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)CC4=CC=CC=C4
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H15NO2
Heavy Atom Count
19
Molecular Weight
253.301
Exact Molecular Weight
253.1103
Valence Electrons
96
Radical Electrons
0
tPSA
37.38
MolLogP
1.9937
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
2
Aromatic Carbocycles
1
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
3
Aromatic Rings
1
MOL File
RDKit 3D
34 37 0 0 0 0 0 0 0 0999 V2000
-0.1832 -2.4566 -0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 -1.3361 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 -1.0419 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 -1.5044 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 -0.9929 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 0.3210 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 0.7201 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 0.4847 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7819 0.9422 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 2.1116 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 -0.1670 0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 -0.0749 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 0.2398 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 1.5531 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 1.9014 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8398 0.9083 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4576 -0.4048 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2534 -0.7461 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8278 -0.5054 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 -1.4092 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -2.5245 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -1.5572 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 0.9711 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 1.6512 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 0.9380 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 -1.0615 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 0.6689 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 2.3662 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2747 2.9592 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7945 1.1374 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1569 -1.1789 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 -1.8046 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 -0.4903 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8438 -0.6179 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
7 19 1 0
11 2 1 0
18 13 1 0
8 3 1 0
19 4 1 0
3 20 1 0
4 21 1 0
5 22 1 0
6 23 1 0
7 24 1 0
8 25 1 0
12 26 1 0
12 27 1 0
14 28 1 0
15 29 1 0
16 30 1 0
17 31 1 0
18 32 1 0
19 33 1 0
19 34 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers