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
-0.1363 -0.2337 -2.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6489 -0.7251 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -0.8795 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 0.4158 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0451 1.4824 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 1.2585 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 0.0661 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 -1.1368 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 -1.2116 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -1.2682 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 -1.2109 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 -1.6204 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 -0.5017 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 0.3063 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8321 1.3458 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2075 1.5973 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6991 0.7898 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 -0.2429 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 0.2398 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 -1.7263 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 0.5826 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 2.2930 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 1.8010 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 0.0147 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 -2.0887 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 -2.0807 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 -2.4189 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 0.1386 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 1.9605 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 2.4094 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 1.0024 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 -0.8223 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4585 -0.6773 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 1.1411 0.0444 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