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
2.6747 0.9238 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 0.8184 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 -0.0871 0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0617 -0.0419 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3261 0.8918 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 -1.0271 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3095 -0.9671 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 0.0850 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -2.1320 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 -3.0162 2.3234 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 -0.0317 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 1.7428 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 1.1927 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 0.5260 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 1.8303 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0235 -1.7352 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 -0.0958 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 1.0665 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 0.0570 -1.6767 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