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
-0.2849 -2.4253 0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -1.5721 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 -1.1928 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 -0.5581 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 0.5714 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 1.5523 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 1.0869 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 -0.0631 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 0.1933 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 1.2071 -2.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 -0.8382 -0.9137 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4718 -1.1272 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 -0.4194 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 0.8307 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7686 1.5004 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 0.9267 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7143 -0.3249 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 -0.9757 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8378 0.2884 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 -2.0195 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0577 -1.1803 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2006 0.5432 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 2.5108 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 1.8269 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 -0.3656 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7016 -0.8720 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5865 -2.2344 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 1.3426 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 2.4836 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8884 1.4480 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 -0.8065 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 -1.9582 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3152 0.9382 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 -0.3171 -0.1697 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