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
-1.3887 0.0878 -2.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8141 -0.0570 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 -0.2190 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -0.3441 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 -0.2698 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -0.3523 2.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9785 -0.0887 -0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4344 0.0205 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 -1.0888 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 -1.0079 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 0.1861 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 1.2915 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 1.2194 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 2.7450 0.4856 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 -0.2386 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1361 -0.4768 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 -2.0478 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -1.8828 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 0.2614 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 2.2620 0.6202 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