Monomers
1-Benzyl-3-methylenepyrrolidine-2,5-dione
Identifiers
IUPAC name
1-benzyl-3-methylidenepyrrolidine-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-9-7-11(14)13(12(9)15)8-10-5-3-2-4-6-10/h2-6H,1,7-8H2
InchI Key
OGHZHVONWMXUPW-UHFFFAOYSA-N
SMILES
O=C1CC(=C)C(=O)N1Cc1ccccc1
Canonical SMILES
C=C1CC(=O)N(C1=O)CC2=CC=CC=C2
Isomeric SMILES
C=C1CC(=O)N(C1=O)CC2=CC=CC=C2
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H11NO2
Heavy Atom Count
15
Molecular Weight
201.225
Exact Molecular Weight
201.079
Valence Electrons
76
Radical Electrons
0
tPSA
37.38
MolLogP
1.5017
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
1
MOL File
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
1.1371 1.3449 1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 0.4733 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0396 0.3750 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -0.2778 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 -0.1677 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -1.0298 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 -1.9563 -1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 -0.5653 0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4152 -1.0697 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 -0.3508 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0877 0.7704 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 1.4579 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 1.0336 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 -0.0719 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 -0.7302 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 -0.2359 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 1.3668 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6133 -0.6693 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 0.4294 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 -2.1671 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -1.0265 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 1.1494 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 2.3383 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 1.5593 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 -0.3791 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 -1.6008 -1.4325 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 2 3
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
8 2 1 0
15 10 1 0
3 16 1 0
3 17 1 0
5 18 1 0
5 19 1 0
9 20 1 0
9 21 1 0
11 22 1 0
12 23 1 0
13 24 1 0
14 25 1 0
15 26 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers