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
3.3736 1.0910 -0.2006 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 0.3011 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 -0.9937 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -1.2083 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4636 -2.3231 -0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 0.0553 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5394 0.9919 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 2.2376 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 0.3280 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -1.7346 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 0.6544 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1202 1.1614 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4855 -0.5611 0.5869 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