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
3.0507 0.4060 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 -0.9673 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 -0.9596 0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 -0.2666 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 0.3744 -1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2696 -0.2253 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1361 0.4592 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5844 0.5229 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -1.1858 1.5108 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.6778 1.0546 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 0.8265 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1438 0.2869 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -1.4020 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9960 -1.5880 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 1.0117 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8576 -0.2813 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 1.4979 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 0.4360 -1.3748 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