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
-0.9790 0.4195 2.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8018 0.1461 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 0.7933 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 0.9962 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 1.4050 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 0.3468 -1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -0.7510 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -0.3134 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 -1.3475 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -2.4590 -1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 -0.8582 0.6845 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3273 -1.3146 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 -0.5175 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 -0.8923 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2400 -0.1211 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5729 1.0240 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8708 1.4118 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 0.6263 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3709 -0.4773 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 1.7053 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 1.5607 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 2.4179 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9689 0.2766 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 -1.7412 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 0.0866 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 -1.2062 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 -2.3912 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 -1.7876 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8004 -0.3864 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 1.6734 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 2.3116 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 0.9257 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 -0.5041 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8344 -1.0582 0.9673 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