Monomers

Methyl benzylidenecyanoacetate

Identifiers

IUPAC name
methyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3
InchI Key
XLNFLJOWTRDNCX-UHFFFAOYSA-N
SMILES
COC(=O)C(=Cc1ccccc1)C#N
Canonical SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H9NO2
Heavy Atom Count
14
Molecular Weight
187.198
Exact Molecular Weight
187.0633
Valence Electrons
70
Radical Electrons
0
tPSA
50.09
MolLogP
1.7666
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6503    1.3082    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    0.4434    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -0.8316   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.1649    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -1.7922   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -1.6044   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -0.4640   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    0.0959   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    1.1502   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.6971    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    1.1626    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    0.0795    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -3.1061   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -4.1426   -1.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    0.7657    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    2.0855    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    1.7350    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -2.4519   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -0.3366   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    1.5825   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    2.5446    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    1.5771    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.3328    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  3  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers