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
   -4.8233   -0.4130   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455   -0.7145   -0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978   -1.0023   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.9888   -1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.3050    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -1.3022    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -1.6130    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -0.4839    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    0.5330    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -0.5306    0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.4653    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    1.6851   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    2.6204   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    2.3286   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    1.1105   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.2183    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    0.3898   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935   -1.2665   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.0049   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -1.5181    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.0769    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.9295    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -2.5160    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -1.4516    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    1.9851   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    3.5913   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    3.0351   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.8808   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.7360    0.4819 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