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
-2.0467 1.7206 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 0.5210 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4913 -0.4476 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 -0.1262 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 0.1936 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 -0.9475 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 -2.0271 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7623 -1.7799 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 -1.5597 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0184 -2.4415 1.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 -0.1703 1.3815 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 0.4629 2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 0.8952 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 0.1149 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7271 0.5907 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7116 1.8583 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 2.6279 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 2.1621 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 -1.5525 -2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5163 -0.4781 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 0.5401 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5550 1.1628 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -1.1198 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -3.0246 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4713 -2.5847 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 1.3693 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 -0.2208 2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -0.8977 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 -0.0291 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4885 2.2904 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 3.6365 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 2.8430 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 -2.0434 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2337 -1.5388 -3.1723 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