Monomers

Methacryloyl isocyanate

Identifiers

IUPAC name
2-methylprop-2-enoyl isocyanate
InchI
InChI=1S/C5H5NO2/c1-4(2)5(8)6-3-7/h1H2,2H3
InchI Key
JEHFRMABGJJCPF-UHFFFAOYSA-N
SMILES
CC(=C)C(=O)N=C=O
Canonical SMILES
CC(=C)C(=O)N=C=O
Isomeric SMILES
CC(=C)C(=O)N=C=O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C5H5NO2
Heavy Atom Count
8
Molecular Weight
111.1
Exact Molecular Weight
111.032
Valence Electrons
42
Radical Electrons
0
tPSA
46.5
MolLogP
0.4249
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.8611   -0.5129    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    0.1590   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    0.9603   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -0.0861   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    0.4735   -2.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -0.9461   -0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -0.6141    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039   -0.0030    0.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -0.4559    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    0.0124    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.5580    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    1.1371   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    1.4340   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers