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
    2.1724    2.6269   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.1318   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    0.6665   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.7029   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -1.4874   -0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.3180    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.5128    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   -1.0863    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -2.7353    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -3.8995    0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    2.9582   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    3.0060    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    3.0412    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.7074   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.6757    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    0.5591    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -2.1611    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -0.9535    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.5159    0.0517 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