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
    6.0693   -0.2056    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -0.1378    0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.1636   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -0.2518   -1.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.0837    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    0.0064    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.1099   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    0.0187   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    0.1946    1.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -0.0563   -0.9504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    0.0627   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -0.3594   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -0.2584   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    0.2583   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060    0.6752    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    0.5752    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    0.3410   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206   -1.2580    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673    0.2701    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.0685    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.0174    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.6612   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -1.0755   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -0.2111   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.7676   -2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -0.5908   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    0.3472    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464    1.0947    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    0.9386    1.3426 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