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
0.0766 -0.4925 2.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 -0.4006 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6103 -1.1094 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 -0.5283 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 -1.3916 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0503 -1.2539 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0011 -0.2629 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 -0.8923 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 0.0623 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 0.4960 -2.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0467 0.4246 0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0176 1.4795 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 0.9465 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 1.7864 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8059 1.3417 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 0.0127 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 -0.8342 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 -0.3778 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 0.6527 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 -2.1825 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 -0.2445 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 -2.0099 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 -1.7751 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 0.2398 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 -1.8447 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8402 2.3272 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 1.8772 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 2.8344 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6614 1.9881 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0243 -0.4034 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 -1.8793 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 -1.0344 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1783 1.3090 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 1.1395 0.2483 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