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
4.0537 -0.4325 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5710 -0.3537 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7517 -1.0703 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 -0.9836 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -0.1777 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 0.5359 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9683 0.4535 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 1.4084 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 -0.0846 -0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 1.0300 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1621 2.1973 -0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 0.5928 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -0.6903 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5484 -1.1844 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -2.3667 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4976 0.3827 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4129 -0.5154 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 -1.3866 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2402 -1.6995 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 -1.5560 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 1.0163 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0968 2.4667 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6729 1.4751 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 1.0449 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 1.1971 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7873 -1.2992 0.3082 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