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
-0.5274 2.3092 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 1.0358 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 0.2747 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8354 0.9133 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 1.4040 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1570 0.2906 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0637 -0.9175 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 -1.0524 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 -1.1006 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -2.0918 -1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0370 0.1503 -0.7299 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1938 0.4521 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 0.1328 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 -0.3643 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -0.6656 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -0.4615 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 0.0304 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 0.3326 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 -0.3458 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0278 0.1366 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 1.5882 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2499 2.4339 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2483 0.3638 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5381 -1.7960 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5755 -1.8613 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2195 1.4854 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2228 -0.2087 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3989 -0.5308 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 -1.0597 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -0.7119 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7927 0.1936 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 0.7264 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5065 -0.9835 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 -0.1024 0.9637 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