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
2.2293 1.7899 1.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5604 0.7967 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 0.3383 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -0.7410 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4481 -1.0873 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 -2.0340 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 -0.1042 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 -0.0170 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 -0.8617 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 -0.7873 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5037 0.1164 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7809 0.9456 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4123 0.8873 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9982 0.1937 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 0.8516 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 -1.2570 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 -1.5717 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 -1.4593 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3048 1.6764 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 1.5658 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 0.6927 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 0.8443 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 -0.7782 0.0841 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