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
    3.6883    1.4487   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    0.3202   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.6194   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -0.4694   -2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.7565   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -2.6618   -2.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -1.9478   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.7915   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.1627   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -0.7935    0.7446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.1935    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.1611    2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    1.0791    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657    2.0835    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    2.1558    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    1.1971    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    1.5801    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    1.3043   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    2.3765   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -3.5072   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -2.5775   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -1.9073    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746   -2.9188   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -1.6491    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -0.6230    2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    1.0806    3.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    2.8282    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    2.9343   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    1.3171   -0.8220 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