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
0.0280 -2.0943 -1.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 -1.4763 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 -1.2354 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4858 -0.4326 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9603 -0.2623 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0992 0.5087 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7689 0.9220 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 -0.3033 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7362 -0.0331 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4210 0.8689 2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 -0.9332 0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -1.2561 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5045 -0.3282 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 0.8685 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 1.7132 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 1.3777 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 0.1813 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 -0.6526 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 0.9778 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5130 -2.1679 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1997 -0.7106 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7849 -0.6663 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 0.7807 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 1.8182 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -0.7921 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5754 -1.1614 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 -2.3163 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 1.1559 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1002 2.6534 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 2.0185 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3703 -0.1222 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -1.6087 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 0.9597 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 1.7484 -1.5850 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