Monomers
1-(4-Methylphenyl)-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(4-methylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-7H,1H3
InchI Key
KCFXNGDHQPMIAQ-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1c1ccc(cc1)C
Canonical SMILES
CC1=CC=C(C=C1)N2C(=O)C=CC2=O
Isomeric SMILES
CC1=CC=C(C=C1)N2C(=O)C=CC2=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H9NO2
Heavy Atom Count
14
Molecular Weight
187.198
Exact Molecular Weight
187.0633
Valence Electrons
70
Radical Electrons
0
tPSA
37.38
MolLogP
1.4244
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
23 24 0 0 0 0 0 0 0 0999 V2000
-2.4644 1.4600 -1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6522 0.5790 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 0.1088 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -0.8164 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -1.0012 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 -1.8049 1.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 -0.1363 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 0.0032 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -1.0783 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 -0.9741 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 0.2081 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 1.2874 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 1.1871 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 0.3312 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9043 0.4708 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6987 -1.3273 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 -2.0166 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 -1.8602 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 2.2252 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2354 2.0474 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 1.3148 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 0.2937 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 -0.5016 -0.8280 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 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
11 14 1 0
7 2 1 0
13 8 1 0
3 15 1 0
4 16 1 0
9 17 1 0
10 18 1 0
12 19 1 0
13 20 1 0
14 21 1 0
14 22 1 0
14 23 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers