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
    4.5320    1.4098   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012    0.1938   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.2072   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.3048   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.9975    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -2.1316    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.9768    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.5134    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -0.2332   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.4020    0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    0.0172    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    0.5311   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    0.9138   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315    0.7858   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    0.2683    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -0.1071    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.1466   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    1.7689   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    1.1496   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.1603   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -3.0430    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -1.9444    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -0.1996    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.6662    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.6607   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    1.3159   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    1.0595   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022    0.1569    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -0.5149    1.8818 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