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
-0.2168 -2.1917 1.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 -1.4957 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 -1.2658 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 -0.6271 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 0.5462 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 1.5035 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 0.9487 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 -0.1854 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 0.1460 -1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 1.1776 -2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 -0.8463 -0.9047 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4721 -1.1438 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -0.3599 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 0.8842 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 1.6092 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 1.1135 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 -0.1199 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -0.8311 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 0.1199 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -2.1843 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 -1.2631 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 0.6571 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 2.4733 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4044 1.6367 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7136 -0.5807 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -0.8948 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -2.2508 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 1.2954 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 2.5702 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0455 1.6490 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 -0.4948 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -1.7851 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 0.7577 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -0.5677 -0.3237 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