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
0.2748 -0.2586 -2.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5730 -0.2830 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 -1.0775 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 -0.5546 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -1.1281 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 -0.5750 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 0.2955 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 -0.6061 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 0.0756 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 0.2834 2.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0985 0.4449 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 1.4097 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5074 0.7222 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 -0.6470 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -1.2319 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9815 -0.5211 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8852 0.8440 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 1.4729 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9556 0.8504 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 -2.1562 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 -0.5465 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 -1.8681 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 -0.7316 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 1.0430 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8621 -1.5283 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 2.1530 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 1.9530 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 -1.2173 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 -2.3069 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9621 -0.9998 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8143 1.3967 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6594 2.5503 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0231 1.3398 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8657 1.4033 -0.8420 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