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
0.0068 2.1978 -0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 1.0874 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 0.6306 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 1.2169 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 0.7465 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 -0.5890 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 -0.9872 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -0.8711 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 -1.1047 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 -2.2316 0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1523 0.1097 0.5521 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 0.2878 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 0.0558 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7736 0.1797 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9882 -0.0362 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 -0.3870 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8085 -0.5156 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -0.2933 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 0.2930 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 0.8014 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8772 2.2545 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0120 1.3267 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 -1.2569 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 -1.8745 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 -1.4632 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -0.4230 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 1.2993 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 0.4533 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9407 0.0556 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9197 -0.5660 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 -0.7889 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 -0.3878 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 0.3440 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 0.4360 2.0738 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