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
4.1073 0.1629 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 0.1521 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 0.6135 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 0.6250 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 0.1592 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 -0.3034 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 -0.3065 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 -0.7976 1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 0.1382 -0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 0.7287 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 1.4161 1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 0.4251 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8654 -0.3146 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 -0.5214 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 -1.1874 -2.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 0.0743 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 1.1519 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 -0.6163 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4827 0.9761 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 0.9904 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4263 -0.6760 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 -1.1525 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3209 -1.6975 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 -0.0953 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 0.7353 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -0.6802 -1.3635 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