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
-4.0628 -0.2527 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5588 -0.3057 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -1.5027 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5275 -1.4810 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -0.3178 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4794 0.8695 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 0.8873 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 2.1354 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 -0.3704 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 -0.8879 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 -1.3538 -2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 -0.7400 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 -0.1903 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 0.0712 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 0.5807 2.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3452 0.5849 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4209 0.0316 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 -1.2356 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -2.4064 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 -2.4228 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 1.8087 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 2.0384 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 2.5182 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 2.9388 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 -1.0389 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 0.0411 1.2177 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