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
-0.1391 0.3084 -2.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 0.2534 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 1.0813 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 0.7282 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 1.4715 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 0.9070 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0860 -0.1310 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 0.5773 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6125 -0.3021 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 -0.7607 2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0867 -0.5687 -0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 -1.4795 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 -0.8539 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 -0.2228 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3970 0.3622 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 0.3133 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 -0.3080 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1277 -0.8811 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1161 -0.6679 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3494 2.1608 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 0.7482 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5118 2.3304 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 1.1896 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 -0.8807 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 1.4595 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 -1.8939 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -2.3578 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7239 -0.1654 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9308 0.8646 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 0.7865 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8693 -0.3175 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6406 -1.3724 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2563 -1.3047 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -1.0740 -0.8835 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