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
    4.7552    1.4504    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.4333   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.1182    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.2965    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -1.1701   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.5755   -1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.7847   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -0.7120   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.4637   -0.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.0332   -0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -0.1458   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -0.6734    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957    0.1303    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    1.4914    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    2.0381   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.1957   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.4267    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    1.4504    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    1.2919    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -1.1331   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -2.3484   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -2.2230    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -2.5869   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -2.0776    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -1.7238    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811   -0.2497    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892    2.1347    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    3.0866   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.6661   -0.5450 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