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
2.4303 0.8051 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 1.4581 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 0.5293 0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -0.1880 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 -0.0182 -1.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 -1.1305 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 -1.3001 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 -0.6070 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -2.1101 -2.9442 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.7983 0.4298 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 -0.0914 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1558 1.4902 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8584 1.8174 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0563 2.3502 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 -2.0298 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 -0.8822 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 0.4965 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9803 -1.0195 1.3924 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