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
-0.2999 -0.3061 2.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 -0.7527 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 -0.9130 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 0.3310 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 0.2680 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8903 0.5321 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3964 0.5254 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 -0.8476 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 -1.1345 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 -1.2965 -2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 -1.1956 0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -1.6347 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 -0.5458 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9514 0.1528 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 1.1669 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3652 1.5039 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9440 0.8082 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 -0.2025 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 1.3050 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -1.8284 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0311 0.6345 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1910 0.0503 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 0.7072 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 0.9518 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 -1.5981 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 -2.1563 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 -2.4217 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 -0.0649 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2197 1.7398 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0956 2.3218 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3275 1.0617 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 -0.7320 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 1.2941 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 2.2760 0.0825 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