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
-0.2225 0.2426 2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 -0.0806 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -1.0540 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 -0.5235 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9941 0.9498 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 1.0113 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 -0.3368 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 -1.0598 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6676 -0.2086 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4081 -0.0712 -2.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 0.3993 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 1.3453 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 0.6910 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 -0.6729 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -1.2025 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9298 -0.3946 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7983 0.9848 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5131 1.4821 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 -0.9975 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 -2.0519 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 -0.7687 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 1.7022 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 1.9327 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 -0.4276 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 -2.0793 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 2.0224 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 1.9242 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -1.3287 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -2.2661 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9539 -0.7904 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6606 1.6344 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 2.5726 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 -2.0798 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -0.5002 0.2604 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