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
    3.4746    1.8379    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    0.6494    0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -0.5310    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -0.5460   -0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.7443    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -2.8578   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -1.7371    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.7916    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -0.1299   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -0.6337    0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    0.1956    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    1.0491   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    1.8079   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    1.7393   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    0.8889    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    0.1423    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    2.6770    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    1.8156    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    1.9839   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -2.8473   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -3.7954   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -1.4009    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -2.7511    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.2369    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.1314   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    2.4880   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    2.3199   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    0.7932    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.5164    1.6777 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