Monomers
Ethyl 2-cyanocrotonate
Identifiers
IUPAC name
ethyl (E)-2-cyanobut-2-enoate
InchI
InChI=1S/C7H9NO2/c1-3-6(5-8)7(9)10-4-2/h3H,4H2,1-2H3/b6-3+
InchI Key
WIUDWAAJQVNSOH-ZZXKWVIFSA-N
SMILES
CCOC(=O)/C(=C/C)/C#N
Canonical SMILES
CCOC(=O)C(=CC)C#N
Isomeric SMILES
CCOC(=O)/C(=C/C)/C#N
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H9NO2
Heavy Atom Count
10
Molecular Weight
139.154
Exact Molecular Weight
139.0633
Valence Electrons
54
Radical Electrons
0
tPSA
50.09
MolLogP
1.0194
H Bond Acceptors
3
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
19 18 0 0 0 0 0 0 0 0999 V2000
2.7391 -1.3045 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -1.8917 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8527 -1.2480 0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -0.6505 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 -1.2996 1.7529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 0.5447 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0566 0.9354 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 2.1439 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 1.3915 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 2.0384 -1.5261 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9270 -2.1163 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 -0.8208 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -0.5004 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 -2.9625 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 -2.1101 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 0.3495 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 2.8571 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 2.7212 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8043 1.9227 0.1296 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
9 10 3 0
1 11 1 0
1 12 1 0
1 13 1 0
2 14 1 0
2 15 1 0
7 16 1 0
8 17 1 0
8 18 1 0
8 19 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers