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
    4.9444    1.9868    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    1.2961    0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.0351    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -0.5559    0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.6067   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -1.8085   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    0.1958    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.3375   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.4657   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    0.3974    0.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.0001   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -1.1072   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -1.4325   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234   -0.6200   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813    0.5115    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.7921    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    2.8003    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634    1.2451    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377    2.3318    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -2.2590   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -2.4078   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    1.2088   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.4878    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.3602    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -1.7824   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -2.3115   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849   -0.8403   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956    1.1276    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    1.6737    0.8445 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