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
0.9225 -0.6599 2.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 -0.4111 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6281 -1.0171 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -0.4769 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 0.5032 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 1.2309 -1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 0.5557 0.4893 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 1.3930 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 0.7373 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 0.8920 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0618 0.2797 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -0.5165 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4141 -0.6824 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2636 -0.0668 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9572 -0.8270 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 -1.7948 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 1.6291 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1006 2.4013 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 1.5140 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 0.3945 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -0.9901 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 -1.3174 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9503 -0.2076 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 -1.8104 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7457 -0.0534 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -0.6994 -2.3593 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