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
    3.4256    2.0393    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    0.8259    0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -0.4046   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -0.4075   -0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -1.6502    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -2.8025   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.6372    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -0.8090    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -0.2456   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -0.6345    0.6179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    0.0867    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    0.8084   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    1.5060   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    1.5016   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    0.7878    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    0.1060    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    2.7171   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    1.9047   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752    2.5067    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -2.8122   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -3.7271   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231   -1.1605    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -2.6426    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.1493    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    0.8395   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    2.0478   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684    2.0409   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    0.7959    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -0.4314    1.6799 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