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
   -6.0539   -0.0161    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    0.2871   -0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -0.1124    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -0.7917    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    0.2370   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    0.9358   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -0.2575    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    0.0628   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.7272   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.4158    0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.1945   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    0.6253   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    0.7692   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    0.0364   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.8189    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -0.9218    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4321    0.9064    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -0.3092   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -0.8385    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992    1.2381   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    1.2652   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -1.3753    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    0.1296    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -0.9812    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    1.2197   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    1.4334   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    0.1442   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882   -1.3818    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -1.6026    1.4011 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