Monomers
1-(3-Methylphenyl)-1h-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(3-methylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C11H9NO2/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(12)14/h2-7H,1H3
InchI Key
PRZFFHNZHXGTRC-UHFFFAOYSA-N
SMILES
Cc1cccc(c1)N1C(=O)C=CC1=O
Canonical SMILES
CC1=CC(=CC=C1)N2C(=O)C=CC2=O
Isomeric SMILES
CC1=CC(=CC=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
-3.2496 1.2815 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 0.3820 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 -0.7393 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -1.6091 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 -1.3560 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 -0.2424 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 0.6241 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -0.0590 0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 0.4015 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 0.7254 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 0.4255 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 0.0179 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 -0.3003 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 -0.7107 -2.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 1.9606 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 1.7991 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 0.7051 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 -0.9492 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 -2.4800 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 -2.0391 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5533 1.5205 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2828 0.7273 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 -0.0854 -0.5502 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
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
7 2 1 0
13 8 1 0
1 15 1 0
1 16 1 0
1 17 1 0
3 18 1 0
4 19 1 0
5 20 1 0
7 21 1 0
11 22 1 0
12 23 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers