Monomers
1-(4-Methylphenyl)-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(4-methylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-7H,1H3
InchI Key
KCFXNGDHQPMIAQ-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1c1ccc(cc1)C
Canonical SMILES
CC1=CC=C(C=C1)N2C(=O)C=CC2=O
Isomeric SMILES
CC1=CC=C(C=C1)N2C(=O)C=CC2=O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H9NO2
Heavy Atom Count
14
Molecular Weight
187.198
Exact Molecular Weight
187.0633
Valence Electrons
70
Radical Electrons
0
tPSA
37.38
MolLogP
1.4244
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
23 24 0 0 0 0 0 0 0 0999 V2000
-2.1877 -2.0333 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5529 -0.9425 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9237 -0.4916 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 0.6864 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 1.0776 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1508 2.1276 0.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 0.0333 -0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 -0.0032 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 -0.0316 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8644 -0.0675 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 -0.0745 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 -0.0456 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4029 -0.0100 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 -0.1117 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -1.0091 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8055 1.2699 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 -0.0283 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 -0.0906 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -0.0493 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 0.0106 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 0.1240 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 0.7394 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 -1.0801 0.5374 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 2 0
11 12 1 0
12 13 2 0
11 14 1 0
7 2 1 0
13 8 1 0
3 15 1 0
4 16 1 0
9 17 1 0
10 18 1 0
12 19 1 0
13 20 1 0
14 21 1 0
14 22 1 0
14 23 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers