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
1.9376 2.3622 1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 1.4018 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9513 1.2375 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 0.0807 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 -0.5605 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -1.6836 -1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 0.2715 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 0.0311 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 1.0915 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 0.9062 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7901 2.0507 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 -0.3668 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -1.4565 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 -1.2192 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0877 -2.8367 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 1.9434 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0963 -0.2758 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0983 2.0933 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 2.0090 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 3.0207 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 1.9866 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 -0.5831 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 -2.0794 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0672 -2.8462 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 -3.5532 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 -3.0249 1.4106 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