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
-0.5865 -2.4429 0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 -1.1819 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -0.3306 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9853 -0.7714 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3375 -1.0221 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3378 0.1548 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 1.2082 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 1.0110 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 0.8070 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 1.5438 -1.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0681 -0.3768 -0.7675 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -0.7549 -1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 -0.3127 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 0.3801 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4732 0.7662 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 0.4819 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -0.2111 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 -0.6065 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6618 0.5993 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1532 -0.2485 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 -1.5094 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5454 -2.0081 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5457 0.3515 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3085 2.1983 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1618 1.8031 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 -0.3312 -2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4148 -1.8624 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3553 0.6310 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3608 1.3209 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6415 0.7671 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8398 -0.4734 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9095 -1.1558 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7420 0.5399 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 1.0356 2.0347 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