Monomers
1-(2-Chlorophenyl)-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(2-chlorophenyl)pyrrole-2,5-dione
InchI
InChI=1S/C10H6ClNO2/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(12)14/h1-6H
InchI Key
KPQOXMCRYWDRSB-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1c1ccccc1Cl
Canonical SMILES
C1=CC=C(C(=C1)N2C(=O)C=CC2=O)Cl
Isomeric SMILES
C1=CC=C(C(=C1)N2C(=O)C=CC2=O)Cl
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H6ClNO2
Heavy Atom Count
14
Molecular Weight
207.616
Exact Molecular Weight
207.0087
Valence Electrons
70
Radical Electrons
0
tPSA
37.38
MolLogP
1.7694
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
20 21 0 0 0 0 0 0 0 0999 V2000
1.5895 -2.0679 1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 -1.0447 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 -0.6152 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1993 0.5432 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 0.8890 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 1.9200 -1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -0.1275 0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 -0.0671 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 1.1493 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 1.2757 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 0.2174 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -0.9892 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 -1.0933 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 -2.6048 -0.5708 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1616 -1.1361 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 1.0317 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4159 2.0254 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8526 2.2226 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 0.3238 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 -1.8522 -0.3400 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
13 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
11 19 1 0
12 20 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers