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
2.0278 2.1398 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2108 0.6559 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 -0.0587 1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 -0.0360 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 0.6390 -0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 -0.7541 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 -0.7100 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6001 -1.4262 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 -1.5534 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 -2.1994 1.4397 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 2.7239 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 2.4438 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 2.4536 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 0.4234 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 0.2250 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -0.1275 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 -1.6580 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 -0.8127 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3625 -2.3684 -2.4666 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