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
    4.4571    0.7534    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    0.6253    0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -0.0734    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -0.6157    1.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.2057   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.3612   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.9718   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -0.2983   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.7157    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -0.8617   -0.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -0.3369   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    0.8944    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    1.3212    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    0.4886    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -0.7652    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   -1.1479   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    0.0937    2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    0.6216    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    1.8047    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.2770   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    0.9339   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -2.0307   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -1.0200   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -1.7184   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.5724    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    2.2973    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432    0.8332    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -1.4205    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -2.1275   -0.6121 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