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
-0.3744 -1.6603 1.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -0.8811 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8588 -1.0132 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 -0.6339 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -0.5707 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 0.5017 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 1.1194 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 0.1366 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 0.6541 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 1.3488 -1.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 0.2421 0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 0.8612 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 0.2725 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 0.7659 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5476 0.1741 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 -0.8996 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -1.3910 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9759 -0.7962 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 0.8811 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9115 -1.9946 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 -1.1329 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0729 -1.2576 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 0.8837 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 2.1331 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 -0.3064 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 1.9646 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 0.7658 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9817 1.6010 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1982 0.5354 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 -1.3674 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -2.2265 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 -1.1666 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 1.0881 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 1.3688 1.1086 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