Monomers
1-(2,4-dimethylphenyl)-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(2,4-dimethylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12(13)15/h3-7H,1-2H3
InchI Key
LWFUFCYGHRBLDH-UHFFFAOYSA-N
SMILES
Cc1ccc(c(c1)C)N1C(=O)C=CC1=O
Canonical SMILES
CC1=CC(=C(C=C1)N2C(=O)C=CC2=O)C
Isomeric SMILES
CC1=CC(=C(C=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
4.0678 0.5247 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 0.4713 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 1.5968 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 1.5167 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 0.3107 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 -0.8170 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 -0.7368 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 -2.1334 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 0.2290 -0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 -0.5359 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 -1.3068 -1.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 -0.2320 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 0.6303 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 0.9678 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 1.7594 1.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 1.1923 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 0.8083 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4398 -0.4960 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2776 2.5649 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 2.4092 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 -1.6324 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 -2.0839 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 -2.7566 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -2.6709 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 -0.6336 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7684 1.0536 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
5 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
7 2 1 0
14 9 1 0
1 16 1 0
1 17 1 0
1 18 1 0
3 19 1 0
4 20 1 0
7 21 1 0
8 22 1 0
8 23 1 0
8 24 1 0
12 25 1 0
13 26 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers