Monomers
1-(2-bromophenyl)-1H-pyrrole-2,5-dione
Identifiers
IUPAC name
1-(2-bromophenyl)pyrrole-2,5-dione
InchI
InChI=1S/C10H6BrNO2/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(12)14/h1-6H
InchI Key
ZTHZEDRPKCLGAR-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1c1ccccc1Br
Canonical SMILES
C1=CC=C(C(=C1)N2C(=O)C=CC2=O)Br
Isomeric SMILES
C1=CC=C(C(=C1)N2C(=O)C=CC2=O)Br
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H6BrNO2
Heavy Atom Count
14
Molecular Weight
252.067
Exact Molecular Weight
250.9582
Valence Electrons
70
Radical Electrons
0
tPSA
37.38
MolLogP
1.8785
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
1.5829 -1.5325 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 -0.8396 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 -0.6726 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2015 0.1305 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7980 0.5335 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3596 1.2961 2.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9894 -0.0884 0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 0.0340 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 1.2844 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 1.4502 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 0.3656 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 -0.8873 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -1.0486 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 -2.8167 -0.0734 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.1718 -1.1027 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 0.4948 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 2.1525 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 2.4444 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2682 0.5392 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 -1.7368 -0.3305 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