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
-0.4153 -1.3706 -2.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 -0.6181 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 -0.8313 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 -0.7354 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 -1.2475 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 -0.3930 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 0.7573 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4454 0.2976 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 1.2843 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 2.5525 0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 0.5510 -0.8627 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 0.9073 -1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 0.3583 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0916 1.0750 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 0.5466 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 -0.7097 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0782 -1.3863 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 -0.8922 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 0.7731 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -1.7821 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -1.1047 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5288 -2.1005 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -0.6041 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 1.6839 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -0.0379 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5865 0.4988 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 2.0038 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 2.0571 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5672 1.0751 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 -1.1522 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4629 -2.3802 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 -1.4637 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3118 1.0259 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 1.3621 -1.1204 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