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
    4.6156   -0.9799   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -1.0504   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -0.2770    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    0.4697   -0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -0.2973    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -1.0684    2.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.5289    1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.1645    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -0.7406   -0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    0.8261    0.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    0.5845    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -0.4467   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192   -0.6138   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    0.2749   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124    1.3246   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.4592    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.7589   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -1.1243   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.0082   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -1.6750    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -1.1407    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    1.6212    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    0.4585    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    1.5894    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -1.1676   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -1.4443   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    0.1894   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    2.0215   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    2.2807    0.8947 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