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
-2.3821 0.7870 -2.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 0.3633 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 0.2244 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 -0.2410 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4900 -0.4260 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 -0.8575 2.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -0.0392 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 -0.0393 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 -0.7495 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 -0.7410 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5618 -0.0121 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 0.7065 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 0.6895 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 0.0523 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9020 0.4761 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7925 -0.4315 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0233 -1.3370 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 -1.3184 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 1.2813 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 1.2582 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 -0.0082 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3473 1.0619 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3688 -0.6995 -0.9775 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