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
-4.0720 0.0782 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 -0.0807 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 -1.2594 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -1.3864 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -0.3501 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4738 0.8341 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8331 0.9566 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 1.9670 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 -0.4676 -0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -0.3417 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 -0.1164 2.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 -0.5232 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7354 -0.7427 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 -0.7207 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8183 -0.8978 -2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3353 0.8070 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5459 -0.9029 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 0.4368 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 -2.0955 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 -2.3119 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 1.8896 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 1.5634 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 2.7691 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 2.2941 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 -0.4817 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5498 -0.9172 -1.7082 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