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
-2.2312 1.2987 1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 0.5252 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 0.1923 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -0.6632 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 -0.9265 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0897 -1.6986 -2.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 -0.1843 -0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2609 -0.1068 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 -1.1970 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 -1.0487 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 0.1721 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 1.2737 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 1.1380 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 0.3417 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 0.5964 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7331 -1.1126 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1391 -2.1935 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -1.9293 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 2.2382 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 2.0032 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 1.4334 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 -0.1222 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 -0.0303 -0.6034 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