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
-0.2815 -2.4610 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6019 -1.2673 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7048 -0.7543 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0625 -0.9453 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 -0.3102 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 1.0106 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 1.2808 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 0.7616 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 1.0258 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 2.1186 -0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 -0.1676 -0.5886 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1841 -0.3200 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 -0.1933 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 0.0366 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 0.1433 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8711 0.0291 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 -0.2018 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -0.3111 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 0.1465 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 -1.1623 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 -1.9121 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1032 -0.8714 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 1.7830 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 2.2505 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 1.1652 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 -1.3211 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 0.4258 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 0.1320 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 0.3247 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8039 0.1166 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7908 -0.2922 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 -0.4942 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 0.0332 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 0.2014 0.7116 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