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
-0.2621 -1.0188 2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -1.0396 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 -0.9928 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 0.1081 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1917 0.2551 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 0.7849 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 0.9239 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 -0.4702 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -0.5157 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 -0.0734 -2.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1725 -1.1139 -0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5130 -1.6783 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 -0.6510 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 -0.4507 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9565 0.5004 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4603 1.2360 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0224 1.0357 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 0.0791 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 1.3245 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 -1.9708 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8819 0.1133 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1730 -0.0129 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7748 1.0607 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 1.6023 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5618 -1.1462 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 -2.0744 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 -2.5143 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 -1.0557 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 0.6604 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2245 1.9932 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4279 1.6242 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 -0.0576 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 2.2464 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 1.2884 0.5772 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