Monomers
1-(4-Methoxyphenyl)-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(4-methoxyphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C11H9NO3/c1-15-9-4-2-8(3-5-9)12-10(13)6-7-11(12)14/h2-7H,1H3
InchI Key
XAHCEMQKWSQGLQ-UHFFFAOYSA-N
SMILES
COc1ccc(cc1)N1C(=O)C=CC1=O
Canonical SMILES
COC1=CC=C(C=C1)N2C(=O)C=CC2=O
Isomeric SMILES
COC1=CC=C(C=C1)N2C(=O)C=CC2=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H9NO3
Heavy Atom Count
15
Molecular Weight
203.197
Exact Molecular Weight
203.0582
Valence Electrons
76
Radical Electrons
0
tPSA
46.61
MolLogP
1.1246
H Bond Acceptors
3
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
24 25 0 0 0 0 0 0 0 0999 V2000
4.4221 0.6225 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6197 -0.4948 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 -0.4157 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 0.7730 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 0.8432 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5108 -0.2443 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 -1.4319 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 -1.5077 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 -0.1419 0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 1.0607 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 2.1586 -0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 0.7889 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2203 -0.4737 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 -1.1122 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 -2.2936 0.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 0.3489 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1278 1.5149 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 0.8289 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 1.6104 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 1.7906 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 -2.2902 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 -2.4532 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 1.4779 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1562 -0.9592 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 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
8 3 1 0
14 9 1 0
1 16 1 0
1 17 1 0
1 18 1 0
4 19 1 0
5 20 1 0
7 21 1 0
8 22 1 0
12 23 1 0
13 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers