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
    4.9019    1.1872    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -0.0323    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.1007   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    1.0005   -0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -1.3499   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -2.4941   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.3703   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.6167   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.0739    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -0.4994   -0.8899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.1735   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -0.0388   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    0.5658   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904    1.4197    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    1.6421    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    1.0297    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    1.1417    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.4090    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.0522    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -2.5312    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -3.4247   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -0.8321   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.3967   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.9772   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289   -0.7202   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    0.3604   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495    1.9237    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    2.3221    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.2307    1.2368 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