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
2.1938 -1.7056 1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 -0.9197 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 -0.6738 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0891 0.2228 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7236 0.6114 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 1.4480 -1.7888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 -0.0931 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -0.0121 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 1.1985 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 1.3000 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3164 2.6399 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 0.1251 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7349 -1.1240 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 -1.1803 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -2.3419 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9263 -1.1505 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9718 0.5994 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 2.1026 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 2.4260 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9810 3.0684 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0178 3.2594 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4335 0.2167 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 -2.1675 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1349 -3.1884 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8295 -2.6250 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -2.0365 -0.4442 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