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
0.3482 -1.2220 -2.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 -0.3920 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 -0.4789 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 -1.6199 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 -1.6002 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 -0.5777 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 0.1430 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 0.7277 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 1.2570 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 2.0090 0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 0.7497 -1.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 1.3206 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 0.7856 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 1.3117 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5098 0.8636 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 -0.1103 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -0.6267 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 -0.1843 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7265 -1.0595 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 -0.4769 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 -2.5786 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9503 -2.2891 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 -0.2750 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 0.7831 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8119 1.4691 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 2.4254 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 1.1395 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8653 2.0809 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5117 1.3067 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 -0.4437 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -1.4024 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 -0.5834 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 -1.7131 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3055 -0.7387 -1.3821 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