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
2.1675 -2.5797 0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 -1.4204 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -1.0725 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0663 0.2223 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 0.7980 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 2.0264 -0.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 -0.2379 -0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -0.0682 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1719 1.1851 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5527 1.3316 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0605 2.7458 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 0.2572 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 -1.0051 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4902 -1.1464 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 -2.1770 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 -1.7879 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 0.7768 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 2.0803 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 3.2415 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 3.2136 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 2.7831 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 0.4318 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -2.1466 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 -3.0656 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -2.4063 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -1.9798 -0.4593 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