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
   -6.0160   -0.3606    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734   -0.8064    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    0.0227    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273    1.1869   -0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436   -0.5388    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -1.7601    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.3734   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -0.1000    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -1.2483    0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.8468   -0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    0.5738   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    1.6616   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    1.4634   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    0.2136   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.8710    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -0.6543   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -0.4380   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0631    0.6885    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -0.9637    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -2.3277    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -2.3656    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    0.6808   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    1.3004    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    1.8270   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    2.6852   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    2.3142   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    0.0350    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -1.8822    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -1.5568   -0.0276 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