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
2.0996 -2.4791 0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -1.3042 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 -0.8530 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 0.4480 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 0.9528 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 2.1533 0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 -0.1489 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 -0.0519 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5724 -1.0823 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 -0.9693 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 0.1390 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 1.1689 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3416 1.0502 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 0.2668 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7115 -1.5155 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 1.0838 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1298 -1.9563 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 -1.7587 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 2.0809 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 1.8879 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 -0.6083 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3108 1.2155 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 0.2802 -1.3641 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