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
Resources
cid=

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