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
-0.1903 -2.5919 -0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 -1.5228 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 -1.1961 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6714 -1.0326 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 -0.0451 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 1.1906 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 1.0005 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 0.2260 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 0.6532 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 1.8522 -1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0641 -0.4723 -1.1587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -0.4560 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 -0.0706 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 0.2359 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 0.5976 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2974 0.6383 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7150 0.3354 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 -0.0208 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 -0.1155 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 -1.8596 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 -1.9080 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 -0.2418 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 2.1285 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 1.8618 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 0.1942 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 0.2636 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 -1.4438 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9861 0.1924 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 0.8337 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 0.9174 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7516 0.3634 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 -0.2555 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3240 0.2894 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5297 -0.5419 -0.2084 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