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
0.1324 -1.9313 1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -0.7830 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0580 -0.4716 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 -1.2580 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.8048 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 0.4456 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 0.8536 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 0.9658 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 1.3534 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 2.4013 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 0.4016 1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 0.5766 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 0.2335 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 0.3471 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8836 0.0357 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5964 -0.4060 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2664 -0.5226 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 -0.2100 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 -0.5017 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 -0.5314 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5606 -2.3062 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9867 -1.4143 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0103 1.0863 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 1.6494 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 1.6245 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 -0.0606 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6899 1.6234 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 0.6928 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 0.1275 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3948 -0.6541 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -0.8739 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 -0.3014 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -0.8763 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 -0.5109 -1.3348 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