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
-0.1773 -1.6299 1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6515 -0.5689 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 -0.3947 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 -1.3826 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9566 -1.1039 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0462 0.0841 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 0.6085 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 0.9645 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 1.4148 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2847 2.3983 -0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 0.6132 1.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 0.9366 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 0.4426 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 -0.8279 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 -1.2720 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4006 -0.4477 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 0.8144 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 1.2358 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 -0.7221 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 -0.3693 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 -2.3964 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7758 -1.7558 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 0.6311 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 1.3215 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 1.6581 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 2.0213 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6233 0.4690 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 -1.4807 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3446 -2.2660 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1442 -0.8553 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 1.4496 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 2.2194 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 -1.2135 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -0.5960 -1.2128 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