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
3.0959 0.2969 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 0.6369 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 0.4861 0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 -0.6896 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9288 -1.7058 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 -0.8133 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 0.2130 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 0.1031 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 -2.4944 -0.7968 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 0.8736 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 -0.8056 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 0.5489 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 0.0886 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 1.7254 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 1.1704 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8983 -0.8867 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0269 0.8997 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 0.3529 -1.7061 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