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
0.0722 -2.2845 -0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -1.1405 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 -0.8459 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8943 -1.1988 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1299 -1.0208 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 0.2947 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 1.0031 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 0.6830 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 1.1758 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4312 2.3719 -0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 0.0879 -0.5568 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 0.0805 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 0.1831 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 0.1921 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9832 0.2890 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 0.3780 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 0.3695 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 0.2731 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9656 0.0785 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 -1.3034 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8140 -2.0983 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 -1.7919 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 0.6938 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 2.0229 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 0.9864 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3864 0.9286 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 -0.8506 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 0.1216 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9583 0.2918 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7843 0.4540 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 0.4401 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 0.2683 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 0.2500 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 0.1226 -1.7919 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