Monomers

Methyl 4-anilino-2-methylidene-4-oxobutanoate

Identifiers

IUPAC name
methyl 4-anilino-2-methylidene-4-oxobutanoate
InchI
InChI=1S/C12H13NO3/c1-9(12(15)16-2)8-11(14)13-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,14)
InchI Key
KGFLFKGEHGJTEO-UHFFFAOYSA-N
SMILES
COC(=O)C(=C)CC(=O)Nc1ccccc1
Canonical SMILES
COC(=O)C(=C)CC(=O)NC1=CC=CC=C1
Isomeric SMILES
COC(=O)C(=C)CC(=O)NC1=CC=CC=C1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H13NO3
Heavy Atom Count
16
Molecular Weight
219.24
Exact Molecular Weight
219.0895
Valence Electrons
84
Radical Electrons
0
tPSA
55.4
MolLogP
1.7444
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.0581    2.1925   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    0.8804   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -0.1643   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    0.0455    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -1.4819   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -2.5170    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -1.6719   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.8081   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -0.0789    0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.8162   -0.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -0.0617    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    0.8755    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    1.5360    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    1.3020    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009    0.3580   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -0.3013   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    2.8675   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    2.3735   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    2.5256   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -3.4833    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -2.4213    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -2.7227   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -1.3070   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -1.4704   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.0925    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    2.2810    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    1.8314    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    0.1822   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -1.0374   -1.3021 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers