Monomers
1,3-dimethyl-2,5-dihydro-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1,3-dimethylpyrrole-2,5-dione
InchI
InChI=1S/C6H7NO2/c1-4-3-5(8)7(2)6(4)9/h3H,1-2H3
InchI Key
HZSAZNPWHKCGKO-UHFFFAOYSA-N
SMILES
CC1=CC(=O)N(C1=O)C
Canonical SMILES
CC1=CC(=O)N(C1=O)C
Isomeric SMILES
CC1=CC(=O)N(C1=O)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H7NO2
Heavy Atom Count
9
Molecular Weight
125.127
Exact Molecular Weight
125.0477
Valence Electrons
48
Radical Electrons
0
tPSA
37.38
MolLogP
-0.0687
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0
MOL File
RDKit 3D
16 16 0 0 0 0 0 0 0 0999 V2000
-2.5559 -0.4737 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1848 0.0823 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 1.3220 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 1.3840 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 2.3832 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 0.0419 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 -0.7678 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 -2.0197 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5414 -0.4275 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3295 0.2416 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 -1.4542 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8252 -0.6907 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 2.1761 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1434 0.1121 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -0.4082 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5267 -1.5014 -0.4573 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
4 6 1 0
6 7 1 0
7 8 2 0
6 9 1 0
7 2 1 0
1 10 1 0
1 11 1 0
1 12 1 0
3 13 1 0
9 14 1 0
9 15 1 0
9 16 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers