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
   -1.1398   -0.9937   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    0.2697    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    1.3291    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    0.3545    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    1.4261    1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -0.7628    0.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -0.7035   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -0.3775   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -1.8480    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -1.2404   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -1.0239   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    1.3223   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    2.2479    0.5439 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