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
0.3748 -1.6549 -1.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -0.6381 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7919 0.2618 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 -0.4642 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 -1.2271 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 -0.3185 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 1.0338 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 1.3189 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 1.0713 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 1.8651 1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 -0.1919 0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 -0.8729 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4165 -0.5020 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 -1.2044 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2666 -0.8720 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 0.1897 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 0.9007 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 0.5646 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 0.6954 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 0.7205 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4916 -1.0059 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 -2.2953 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 -0.5050 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 1.8030 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 2.3398 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0396 -0.6852 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 -1.9925 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 -2.0347 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -1.4314 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9595 0.4474 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9216 1.7373 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6772 1.1149 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9347 0.3302 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 1.5016 -1.1002 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