Monomers
1-benzyl-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-benzyl-3-methylpyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-9-7-11(14)13(12(9)15)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InchI Key
KOQFJKQRPZRORH-UHFFFAOYSA-N
SMILES
O=C1C=C(C(=O)N1Cc1ccccc1)C
Canonical SMILES
CC1=CC(=O)N(C1=O)CC2=CC=CC=C2
Isomeric SMILES
CC1=CC(=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
0.9881 0.3244 2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 0.2354 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 0.9310 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 0.5627 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -0.3814 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 -0.9382 -1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -0.5976 0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -1.4386 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4658 -0.7332 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 0.5766 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 1.1588 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9130 0.4300 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8629 -0.8780 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 -1.4304 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 1.0398 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 1.6213 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -1.8378 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -2.3472 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 1.1120 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 2.1960 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8751 0.8940 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7842 -1.4349 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -2.4813 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6241 1.8989 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 1.3269 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 0.1908 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
4 15 1 0
7 2 1 0
14 9 1 0
3 16 1 0
8 17 1 0
8 18 1 0
10 19 1 0
11 20 1 0
12 21 1 0
13 22 1 0
14 23 1 0
15 24 1 0
15 25 1 0
15 26 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers