Monomers
1-(2,4-dimethylphenyl)-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(2,4-dimethylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12(13)15/h3-7H,1-2H3
InchI Key
LWFUFCYGHRBLDH-UHFFFAOYSA-N
SMILES
Cc1ccc(c(c1)C)N1C(=O)C=CC1=O
Canonical SMILES
CC1=CC(=C(C=C1)N2C(=O)C=CC2=O)C
Isomeric SMILES
CC1=CC(=C(C=C1)N2C(=O)C=CC2=O)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H11NO2
Heavy Atom Count
15
Molecular Weight
201.225
Exact Molecular Weight
201.079
Valence Electrons
76
Radical Electrons
0
tPSA
37.38
MolLogP
1.7328
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
26 27 0 0 0 0 0 0 0 0999 V2000
4.0726 -0.6390 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5769 -0.5320 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 -1.5582 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 -1.4853 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 -0.3297 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 0.7056 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 0.5986 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1213 1.9193 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 -0.1739 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5478 0.0685 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2570 0.1924 2.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 0.1530 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 -0.0244 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4467 -0.2328 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 -0.4290 -2.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 -1.6174 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4461 -0.5954 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 0.1417 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3248 -2.4512 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1897 -2.2988 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 1.4048 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1256 2.0779 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 2.7943 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1770 1.9929 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 0.3314 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -0.0133 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
5 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
7 2 1 0
14 9 1 0
1 16 1 0
1 17 1 0
1 18 1 0
3 19 1 0
4 20 1 0
7 21 1 0
8 22 1 0
8 23 1 0
8 24 1 0
12 25 1 0
13 26 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers