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
-0.4587 -0.6651 -2.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 -0.1221 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 0.8274 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1047 0.0359 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 -1.1132 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 -0.6246 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 0.8571 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 1.3368 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 0.6135 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 0.7590 2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0104 -0.2859 0.1385 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 -1.2155 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 -0.6870 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 -1.5284 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 -1.1305 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0219 0.1496 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9685 1.0045 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 0.5890 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 0.9974 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 1.6159 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 -0.1319 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 -2.1530 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 -1.1739 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 1.3630 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 2.4256 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 -1.6071 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -2.1209 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3278 -2.5534 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 -1.7870 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 0.4676 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 2.0138 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 1.2800 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9436 2.0098 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9201 0.5537 0.1336 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