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
0.3371 1.9053 1.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3062 1.1403 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 1.4636 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 1.2507 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 -0.1803 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 -0.9765 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1411 -0.0927 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 0.4052 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 -0.6827 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -1.8639 -0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 -0.1910 0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1680 -0.9307 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 -0.6941 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 0.3534 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4138 0.5571 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7432 -0.2667 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 -1.3129 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 -1.5155 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 1.1510 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 2.4715 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 1.9738 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 -0.5259 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 -2.0342 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 -0.4590 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4968 0.8082 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 -0.6487 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -2.0291 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 1.0254 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 1.3738 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 -0.0799 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 -1.9955 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0956 -2.3312 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7967 0.9246 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 2.0067 -0.9142 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