Monomers
3-Chloro-1-methyl-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
3-chloro-1-methylpyrrole-2,5-dione
InchI
InChI=1S/C5H4ClNO2/c1-7-4(8)2-3(6)5(7)9/h2H,1H3
InchI Key
VCJAXUAZKWUPSH-UHFFFAOYSA-N
SMILES
ClC1=CC(=O)N(C1=O)C
Canonical SMILES
CN1C(=O)C=C(C1=O)Cl
Isomeric SMILES
CN1C(=O)C=C(C1=O)Cl
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H4ClNO2
Heavy Atom Count
9
Molecular Weight
145.545
Exact Molecular Weight
144.9931
Valence Electrons
48
Radical Electrons
0
tPSA
37.38
MolLogP
0.1077
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
13 13 0 0 0 0 0 0 0 0999 V2000
3.1740 -1.6297 0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 -0.5998 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 0.7173 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 1.1767 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 2.3353 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 0.0193 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 -1.0699 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 -2.2728 0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 0.0109 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5431 1.3566 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 -0.8296 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4530 -0.1529 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 0.9386 0.5662 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
3 10 1 0
9 11 1 0
9 12 1 0
9 13 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers