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
3.0527 0.0163 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -1.2000 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 -1.1672 0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 -0.1566 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 0.7685 1.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3046 -0.1392 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 0.8588 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 0.8705 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 -1.5487 -0.9931 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 0.6910 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 -0.3258 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 0.5832 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -1.3128 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -2.1409 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 1.6611 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 1.4837 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 -0.1925 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4843 1.2507 -1.0165 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