Monomers
1-(3,5-Dimethylphenyl)-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(3,5-dimethylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-8-5-9(2)7-10(6-8)13-11(14)3-4-12(13)15/h3-7H,1-2H3
InchI Key
PECLZIRCLUPWGS-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1c1cc(C)cc(c1)C
Canonical SMILES
CC1=CC(=CC(=C1)N2C(=O)C=CC2=O)C
Isomeric SMILES
CC1=CC(=CC(=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
2.2653 -1.6103 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 -0.8709 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0522 -0.6209 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0835 0.2254 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 0.5697 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 1.3590 -1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 -0.1114 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -0.0096 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 1.0580 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 1.1380 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 2.2876 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 0.1063 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 -0.9890 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3413 -1.0200 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 -2.0624 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 -1.0468 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 0.5961 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2937 1.8399 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 3.2296 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3534 2.4954 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 2.1471 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4682 0.1292 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 -1.8827 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8844 -2.9148 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 -2.3848 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9279 -1.6576 -2.1244 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 1 0
10 12 2 0
12 13 1 0
13 14 2 0
13 15 1 0
7 2 1 0
14 8 1 0
3 16 1 0
4 17 1 0
9 18 1 0
11 19 1 0
11 20 1 0
11 21 1 0
12 22 1 0
14 23 1 0
15 24 1 0
15 25 1 0
15 26 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers