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
    4.7154    0.9276   -1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -0.1342   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    0.0435    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    1.1871   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -1.0034    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -2.1630    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -0.7707    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.4200    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.3644   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -0.1553    1.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    0.1768    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    0.0308   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463    0.3890   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    0.8883   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    1.0481    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    0.6996    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    1.6278   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.4821   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    1.4207   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -2.3320    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -2.9976    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    0.0098    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -1.6935    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.2150    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -0.3676   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406    0.2540   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953    1.1666   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573    1.4533    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.8114    2.1151 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