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
    3.3565   -0.8217   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.0257    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.5144   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    0.1312    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.1849    0.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.4002   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.1770    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    1.4362    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -1.6373   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -2.6121   -1.6889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -1.8141    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961   -0.3743   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -0.9085   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    1.0809   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.0508    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.2365   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    1.2337    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    2.2262    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    1.7723    1.0372 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