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
    5.5456   -0.3697   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -0.2355    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190    0.2187    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    0.5421    2.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.3322    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.7619    2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -0.0491    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.0514    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    0.4242    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -0.2861   -0.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -0.2438   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.0220    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    0.0581    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.1746   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   -0.4454   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -0.4779   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185    0.6079   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -0.8017   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -1.0899    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.9311    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    1.0157    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.5111   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -1.1417   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -0.6004   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.2149    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985    0.2732    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -0.1502   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126   -0.6269   -3.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267   -0.6911   -2.9156 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