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
0.1358 1.7823 1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 0.8928 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 0.3064 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 1.1569 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1180 0.4995 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 -0.6731 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -0.7659 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8082 -0.9689 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 -0.8839 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3362 -1.7258 -1.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 0.3017 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 0.7725 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 0.2222 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 0.8642 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 0.3498 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 -0.8278 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 -1.4793 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 -0.9559 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 0.7311 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 -0.0036 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8049 2.2052 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 0.9298 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9501 -1.4234 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2929 -1.3891 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 -1.8745 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3520 1.8951 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 0.5024 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 1.8121 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 0.8623 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9274 -1.2438 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 -2.3995 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -1.5231 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 1.1057 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 0.9454 -1.4392 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