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
-0.0257 -1.2996 -2.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 -0.6799 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6226 0.1655 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -0.6077 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 0.3923 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 1.1405 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0244 0.5527 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6340 0.8464 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 0.0730 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5280 0.1584 2.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1841 -0.7088 0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 -1.4188 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5743 -0.5300 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2006 -0.5212 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 0.3087 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7291 1.1034 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 1.0759 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0134 0.2682 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 -0.9284 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 0.9352 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 -1.4536 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 0.4688 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 2.0410 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 0.7219 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 1.9182 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 -1.8171 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 -2.2939 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8326 -1.1599 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7760 0.3226 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5793 1.7477 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 1.7204 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 0.2375 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0816 -1.3535 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 -1.4259 0.8149 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