Monomers

itaconic acid N-phenylimide

Identifiers

IUPAC name
3-(phenylcarbamoyl)but-3-enoic acid
InchI
InChI=1S/C11H11NO3/c1-8(7-10(13)14)11(15)12-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,15)(H,13,14)
InchI Key
URGDMJNTFLLXGN-UHFFFAOYSA-N
SMILES
O=C(C(=C)CC(=O)O)Nc1ccccc1
Canonical SMILES
C=C(CC(=O)O)C(=O)NC1=CC=CC=C1
Isomeric SMILES
C=C(CC(=O)O)C(=O)NC1=CC=CC=C1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H11NO3
Heavy Atom Count
15
Molecular Weight
205.213
Exact Molecular Weight
205.0739
Valence Electrons
78
Radical Electrons
0
tPSA
66.4
MolLogP
1.656
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.0161   -2.2292   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.2668   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -1.4106    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -2.5734    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.2877    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    0.8779    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.7642   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    2.0527    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -0.0408    0.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    0.2511   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    1.6003   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    1.9288   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    0.9366   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -0.3855   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -0.7520   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -3.3935   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -2.6595    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.0931    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -0.6554    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    2.7769   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.7518    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    2.3828    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    2.9990   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    1.2268   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -1.1754   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -1.8120   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers