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
   -6.0385   -0.7772    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881   -1.1119    0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.2813   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436    0.7846   -0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -0.6307    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -1.7524    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.3137   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -0.0544    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -1.0995    0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.8511   -0.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.6923   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -0.4367    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -0.5188    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    0.5504    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    1.6970   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    1.7675   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221   -0.0358    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6645   -1.6852    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492   -0.3306   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -2.3484    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -2.1721    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    1.3271    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    0.5111   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.7283   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -1.3166    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -1.4351    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    0.5340    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    2.5615   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.6678   -0.8646 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