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
    5.9990   -0.5623    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    0.0608    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.5043    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -1.6188   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    0.1963    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    1.3467    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.5004   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    0.1329    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    1.2394    0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.6200   -0.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -0.1777   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    0.8453    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    1.2293    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    0.5712   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -0.4611   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.8187   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -0.3153   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -0.0698    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770   -1.6452    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.0209    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    1.7086    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -0.6613   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -1.5565    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -1.5508   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    1.3777    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    2.0393    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    0.8831   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -0.9647   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -1.6247   -1.7509 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