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
2.2737 -2.2479 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5595 -1.0407 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9200 -0.4908 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 0.7905 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 1.1957 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 2.3965 0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6912 0.0362 -0.1924 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 -0.0138 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3937 -1.1903 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 -1.2392 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 -0.1033 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8862 1.0678 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5015 1.1164 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 -0.1341 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8400 -1.0484 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 1.4756 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 -2.0759 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2354 -2.1989 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4205 1.9825 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0132 2.0491 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 0.8515 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 -0.1963 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 -0.9825 0.7513 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