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
2.0865 -0.9159 -2.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 -0.6849 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9480 -0.7961 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 -0.4834 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 -0.1525 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 0.1919 2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 -0.2864 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -0.0629 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 1.2199 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 1.4032 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 2.8170 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3608 0.3604 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8647 -0.9060 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -1.1012 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7906 -2.0372 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 -1.0859 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9711 -0.4771 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 2.0415 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6260 3.3497 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 3.2554 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 2.8438 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 0.5700 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 -2.1239 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 -2.8434 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 -2.3802 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6284 -1.7157 1.1418 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