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
0.0847 2.3058 0.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5343 1.1783 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 0.5838 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0246 1.1223 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 0.9848 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -0.2955 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1143 -1.0497 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 -0.8662 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7032 -0.8945 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 -1.8597 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0761 0.2884 -0.3577 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2740 0.5733 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 0.1648 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0206 -1.1020 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 -1.5192 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 -0.6524 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 0.6196 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 1.0233 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9596 -0.0676 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 0.5850 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 2.0549 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7751 1.7696 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 -0.7525 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 -2.0376 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 -1.5626 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 0.0028 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 1.6366 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5394 -1.8168 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5907 -2.5087 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7349 -0.9667 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8884 1.2617 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8344 2.0308 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -0.3138 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9518 0.0794 0.3673 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