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
2.4038 1.8009 1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 0.8055 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9742 0.3126 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 -0.7324 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 -1.0064 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -1.9489 -1.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 -0.0278 -0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 0.0525 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 -1.0397 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 -0.9736 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 0.1259 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 1.2070 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4385 1.1650 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 0.1303 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 0.7536 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 -1.2790 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -1.9175 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -1.8227 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 2.0747 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1041 2.0244 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3096 -0.5332 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3954 1.1326 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 -0.3036 -0.7605 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