Monomers
2-Bromo-2-butenoic acid ethyl ester
Identifiers
IUPAC name
ethyl (Z)-2-bromobut-2-enoate
InchI
InChI=1S/C6H9BrO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3-
InchI Key
YHGVZVYRHWZVKI-HYXAFXHYSA-N
SMILES
CCOC(=O)/C(=C/C)/Br
Canonical SMILES
CCOC(=O)C(=CC)Br
Isomeric SMILES
CCOC(=O)/C(=C/C)/Br
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H9BrO2
Heavy Atom Count
9
Molecular Weight
193.04
Exact Molecular Weight
191.9786
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.8482
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
18 17 0 0 0 0 0 0 0 0999 V2000
-3.0234 -0.2837 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1742 0.9532 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 0.6249 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 -0.0055 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 -0.2660 1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 -0.3313 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 -0.0245 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -0.3090 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2210 -1.1837 2.1963 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 -1.1364 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 -0.0719 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9666 -0.4973 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4754 1.4448 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 1.6803 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 0.4623 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 -0.6558 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 -1.0484 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 0.6482 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 8 1 0
6 9 1 0
1 10 1 0
1 11 1 0
1 12 1 0
2 13 1 0
2 14 1 0
7 15 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers