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
    5.0923    1.6736    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.0324    0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -0.3090    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412   -1.0509    0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.9345    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -2.2132    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.0075    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -0.4397   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -1.6345   -0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    0.4877   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.2162   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -1.0186   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -1.1853   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -0.1037   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713    1.1640   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    1.3007   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369    2.6001    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    1.0630    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.0030    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -2.7922    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -2.7636   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.5461    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    0.8452   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    1.5012    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.9004   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545   -2.1756   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764   -0.2321   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3304    2.0166   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    2.2962   -0.5390 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